2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane

C108H224N20 — CID 157229133

IUPAC2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane
SMILESCC(C)(C)N1CCN2CCCC2C1.CC(C)(C)N1CCN2CCCCC2C1.CC(C)N1CCCN(C)CC1.CC1CN(C(C)(C)C)CC1CN(C)C.CN(C)C1CCCN(C(C)(C)C)C1.CN1CC2CC1CN2C(C)(C)C.CN1CC2CN(C(C)(C)C)CC2C1.CN1CCC2CN(C(C)(C)C)CC21.CN1CCCC2CN(C(C)(C)C)CC21.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/2C12H24N2.C12H26N2.3C11H22N2.C11H24N2.C10H20N2.2C9H20N2/c1-12(2,3)14-8-10-6-5-7-13(4)11(10)9-14;1-12(2,3)14-9-8-13-7-5-4-6-11(13)10-14;1-10-7-14(12(2,3)4)9-11(10)8-13(5)6;1-11(2,3)13-7-9-5-12(4)6-10(9)8-13;1-11(2,3)13-7-9-5-6-12(4)10(9)8-13;1-11(2,3)13-8-7-12-6-4-5-10(12)9-13;1-11(2,3)13-8-6-7-10(9-13)12(4)5;1-10(2,3)12-7-8-5-9(12)6-11(8)4;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2)11-6-4-5-10(3)7-8-11/h10-11H,5-9H2,1-4H3;11H,4-10H2,1-3H3;10-11H,7-9H2,1-6H3;2*9-10H,5-8H2,1-4H3;10H,4-9H2,1-3H3;10H,6-9H2,1-5H3;8-9H,5-7H2,1-4H3;5-8H2,1-4H3;9H,4-8H2,1-3H3
InChIKeyATXBSAYMHBWBLU-UHFFFAOYSA-N
MW1803.12 g/mol
LogP14.99
Rot. Bonds4

About 2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane

2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane (PubChem CID 157229133) has the molecular formula C108H224N20 and a molecular weight of 1803.12 g/mol. Its IUPAC name is 2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane
PubChem CID157229133
Molecular FormulaC108H224N20
Molecular Weight1803.12 g/mol
Exact Mass1801.81
IUPAC Name2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane
SMILESCC(C)(C)N1CCN2CCCC2C1.CC(C)(C)N1CCN2CCCCC2C1.CC(C)N1CCCN(C)CC1.CC1CN(C(C)(C)C)CC1CN(C)C.CN(C)C1CCCN(C(C)(C)C)C1.CN1CC2CC1CN2C(C)(C)C.CN1CC2CN(C(C)(C)C)CC2C1.CN1CCC2CN(C(C)(C)C)CC21.CN1CCCC2CN(C(C)(C)C)CC21.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/2C12H24N2.C12H26N2.3C11H22N2.C11H24N2.C10H20N2.2C9H20N2/c1-12(2,3)14-8-10-6-5-7-13(4)11(10)9-14;1-12(2,3)14-9-8-13-7-5-4-6-11(13)10-14;1-10-7-14(12(2,3)4)9-11(10)8-13(5)6;1-11(2,3)13-7-9-5-12(4)6-10(9)8-13;1-11(2,3)13-7-9-5-6-12(4)10(9)8-13;1-11(2,3)13-8-7-12-6-4-5-10(12)9-13;1-11(2,3)13-8-6-7-10(9-13)12(4)5;1-10(2,3)12-7-8-5-9(12)6-11(8)4;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2)11-6-4-5-10(3)7-8-11/h10-11H,5-9H2,1-4H3;11H,4-10H2,1-3H3;10-11H,7-9H2,1-6H3;2*9-10H,5-8H2,1-4H3;10H,4-9H2,1-3H3;10H,6-9H2,1-5H3;8-9H,5-7H2,1-4H3;5-8H2,1-4H3;9H,4-8H2,1-3H3
InChIKeyATXBSAYMHBWBLU-UHFFFAOYSA-N
XLogP14.99
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001803.12
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane?
The IUPAC name of 2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane (CID 157229133) is 2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane?
The canonical SMILES for 2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane is CC(C)(C)N1CCN2CCCC2C1.CC(C)(C)N1CCN2CCCCC2C1.CC(C)N1CCCN(C)CC1.CC1CN(C(C)(C)C)CC1CN(C)C.CN(C)C1CCCN(C(C)(C)C)C1.CN1CC2CC1CN2C(C)(C)C.CN1CC2CN(C(C)(C)C)CC2C1.CN1CCC2CN(C(C)(C)C)CC21.CN1CCCC2CN(C(C)(C)C)CC21.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane?
The InChIKey is ATXBSAYMHBWBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H24N2.C12H26N2.3C11H22N2.C11H24N2.C10H20N2.2C9H20N2/c1-12(2,3)14-8-10-6-5-7-13(4)11(10)9-14;1-12(2,3)14-9-8-13-7-5-4-6-11(13)10-14;1-10-7-14(12(2,3)4)9-11(10)8-13(5)6;1-11(2,3)13-7-9-5-12(4)6-10(9)8-13;1-11(2,3)13-7-9-5-6-12(4)10(9)8-13;1-11(2,3)13-8-7-12-6-4-5-10(12)9-13;1-11(2,3)13-8-6-7-10(9-13)12(4)5;1-10(2,3)12-7-8-5-9(12)6-11(8)4;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2)11-6-4-5-10(3)7-8-11/h10-11H,5-9H2,1-4H3;11H,4-10H2,1-3H3;10-11H,7-9H2,1-6H3;2*9-10H,5-8H2,1-4H3;10H,4-9H2,1-3H3;10H,6-9H2,1-5H3;8-9H,5-7H2,1-4H3;5-8H2,1-4H3;9H,4-8H2,1-3H3.
What are the key properties of 2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane?
2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane has a molecular weight of 1803.12 g/mol, XLogP of 14.99, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;6-tert-butyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;5-tert-butyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-methylpiperazine;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 157229133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).