(3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine

C120H238N18O9S2 — CID 158760948

IUPAC(3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine
SMILESCC(C)(C)NCCOCCN1CCN(CCOC(C)(C)C)CC1.CC(C)(C)OCCCN1CCOC2(CCN(C(C)(C)C)CC2)C1.CC(C)(C)OCCCN1C[C@@]2(C)CN(C(C)(C)C)C[C@@]2(C)C1.CC(C)(C)OCCN1CCN(c2ccc(C(C)(C)C)cn2)CC1.CC(C)(C)OCCN1CCN(c2cnc(C(C)(C)C)cn2)CC1.CC(C)(C)SCCN1CCN(C(C)(C)C)CC1.CC(C)S(=O)(=O)CCN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C19H33N3O.C19H38N2O2.C19H38N2O.C18H32N4O.C18H39N3O2.C14H30N2S.C13H28N2O2S/c1-18(2,3)16-7-8-17(20-15-16)22-11-9-21(10-12-22)13-14-23-19(4,5)6;1-17(2,3)21-11-8-19(9-12-21)16-20(13-15-23-19)10-7-14-22-18(4,5)6;1-16(2,3)21-14-18(7)12-20(13-19(18,8)15-21)10-9-11-22-17(4,5)6;1-17(2,3)15-13-20-16(14-19-15)22-9-7-21(8-10-22)11-12-23-18(4,5)6;1-17(2,3)19-7-14-22-15-12-20-8-10-21(11-9-20)13-16-23-18(4,5)6;1-13(2,3)16-9-7-15(8-10-16)11-12-17-14(4,5)6;1-12(2)18(16,17)11-10-14-6-8-15(9-7-14)13(3,4)5/h7-8,15H,9-14H2,1-6H3;7-16H2,1-6H3;9-15H2,1-8H3;13-14H,7-12H2,1-6H3;19H,7-16H2,1-6H3;7-12H2,1-6H3;12H,6-11H2,1-5H3/t;;18-,19+;;;;
InChIKeyIOQUTZHRJJDWDE-ICXMDPBDSA-N
MW2141.47 g/mol
LogP18.80
Rot. Bonds32

About (3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine

(3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine (PubChem CID 158760948) has the molecular formula C120H238N18O9S2 and a molecular weight of 2141.47 g/mol. Its IUPAC name is (3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine.

Molecular Properties

Compound Name(3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine
PubChem CID158760948
Molecular FormulaC120H238N18O9S2
Molecular Weight2141.47 g/mol
Exact Mass2139.82
IUPAC Name(3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine
SMILESCC(C)(C)NCCOCCN1CCN(CCOC(C)(C)C)CC1.CC(C)(C)OCCCN1CCOC2(CCN(C(C)(C)C)CC2)C1.CC(C)(C)OCCCN1C[C@@]2(C)CN(C(C)(C)C)C[C@@]2(C)C1.CC(C)(C)OCCN1CCN(c2ccc(C(C)(C)C)cn2)CC1.CC(C)(C)OCCN1CCN(c2cnc(C(C)(C)C)cn2)CC1.CC(C)(C)SCCN1CCN(C(C)(C)C)CC1.CC(C)S(=O)(=O)CCN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C19H33N3O.C19H38N2O2.C19H38N2O.C18H32N4O.C18H39N3O2.C14H30N2S.C13H28N2O2S/c1-18(2,3)16-7-8-17(20-15-16)22-11-9-21(10-12-22)13-14-23-19(4,5)6;1-17(2,3)21-11-8-19(9-12-21)16-20(13-15-23-19)10-7-14-22-18(4,5)6;1-16(2,3)21-14-18(7)12-20(13-19(18,8)15-21)10-9-11-22-17(4,5)6;1-17(2,3)15-13-20-16(14-19-15)22-9-7-21(8-10-22)11-12-23-18(4,5)6;1-17(2,3)19-7-14-22-15-12-20-8-10-21(11-9-20)13-16-23-18(4,5)6;1-13(2,3)16-9-7-15(8-10-16)11-12-17-14(4,5)6;1-12(2)18(16,17)11-10-14-6-8-15(9-7-14)13(3,4)5/h7-8,15H,9-14H2,1-6H3;7-16H2,1-6H3;9-15H2,1-8H3;13-14H,7-12H2,1-6H3;19H,7-16H2,1-6H3;7-12H2,1-6H3;12H,6-11H2,1-5H3/t;;18-,19+;;;;
InChIKeyIOQUTZHRJJDWDE-ICXMDPBDSA-N
XLogP18.80
TPSA194.81 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002141.47
LogP ≤ 518.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine?
The IUPAC name of (3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine (CID 158760948) is (3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine.
What is the SMILES notation for (3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine?
The canonical SMILES for (3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine is CC(C)(C)NCCOCCN1CCN(CCOC(C)(C)C)CC1.CC(C)(C)OCCCN1CCOC2(CCN(C(C)(C)C)CC2)C1.CC(C)(C)OCCCN1C[C@@]2(C)CN(C(C)(C)C)C[C@@]2(C)C1.CC(C)(C)OCCN1CCN(c2ccc(C(C)(C)C)cn2)CC1.CC(C)(C)OCCN1CCN(c2cnc(C(C)(C)C)cn2)CC1.CC(C)(C)SCCN1CCN(C(C)(C)C)CC1.CC(C)S(=O)(=O)CCN1CCN(C(C)(C)C)CC1.
What is the InChIKey of (3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine?
The InChIKey is IOQUTZHRJJDWDE-ICXMDPBDSA-N. The full InChI is InChI=1S/C19H33N3O.C19H38N2O2.C19H38N2O.C18H32N4O.C18H39N3O2.C14H30N2S.C13H28N2O2S/c1-18(2,3)16-7-8-17(20-15-16)22-11-9-21(10-12-22)13-14-23-19(4,5)6;1-17(2,3)21-11-8-19(9-12-21)16-20(13-15-23-19)10-7-14-22-18(4,5)6;1-16(2,3)21-14-18(7)12-20(13-19(18,8)15-21)10-9-11-22-17(4,5)6;1-17(2,3)15-13-20-16(14-19-15)22-9-7-21(8-10-22)11-12-23-18(4,5)6;1-17(2,3)19-7-14-22-15-12-20-8-10-21(11-9-20)13-16-23-18(4,5)6;1-13(2,3)16-9-7-15(8-10-16)11-12-17-14(4,5)6;1-12(2)18(16,17)11-10-14-6-8-15(9-7-14)13(3,4)5/h7-8,15H,9-14H2,1-6H3;7-16H2,1-6H3;9-15H2,1-8H3;13-14H,7-12H2,1-6H3;19H,7-16H2,1-6H3;7-12H2,1-6H3;12H,6-11H2,1-5H3/t;;18-,19+;;;;.
What are the key properties of (3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine?
(3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine has a molecular weight of 2141.47 g/mol, XLogP of 18.80, 32 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-tert-butyl-3a,6a-dimethyl-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-4-(2-tert-butylsulfanylethyl)piperazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;9-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane;1-tert-butyl-4-(2-propan-2-ylsulfonylethyl)piperazine;1-(5-tert-butyl-2-pyridinyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;2-methyl-N-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]propan-2-amine is sourced from PubChem (CID 158760948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).