2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane

C228H495N27 — CID 165096800

IUPAC2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane
SMILESCC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CC2(C1)CN(C(C)(C)C)C2.CC(C)(C)N1CC2CC1CN2C(C)(C)C.CC(C)(C)N1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)N1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)N1CCN(C(C)(C)C)C2(CC2)C1.CC(C)(C)N1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)[C@H]2C[C@H]21.CC(C)(C)N1CCN(C(C)(C)C)[C@H]2C[C@H]21.CC12CN(C(C)(C)C)CC1CN(C(C)(C)C)C2.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.C[C@@H]1CN(C(C)(C)C)CCN1C(C)(C)C.C[C@@H]1CN(C(C)(C)C)CCN1C(C)(C)C.C[C@H]1CN(C(C)(C)C)CCN1C(C)(C)C.C[C@H]1CN(C(C)(C)C)CCN1C(C)(C)C
InChIInChI=1S/C15H30N2.3C14H28N2.4C13H26N2.4C13H28N2.C13H27N.C12H26N2.14C3H8/c1-13(2,3)16-8-12-9-17(14(4,5)6)11-15(12,7)10-16;2*1-13(2,3)15-9-11-7-8-12(10-15)16(11)14(4,5)6;1-12(2,3)15-9-10-16(13(4,5)6)14(11-15)7-8-14;1-11(2,3)14-7-13(8-14)9-15(10-13)12(4,5)6;1-12(2,3)14-8-11-7-10(14)9-15(11)13(4,5)6;2*1-12(2,3)14-7-8-15(13(4,5)6)11-9-10(11)14;4*1-11-10-14(12(2,3)4)8-9-15(11)13(5,6)7;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;14*1-3-2/h12H,8-11H2,1-7H3;2*11-12H,7-10H2,1-6H3;7-11H2,1-6H3;7-10H2,1-6H3;3*10-11H,7-9H2,1-6H3;4*11H,8-10H2,1-7H3;11H,7-10H2,1-6H3;7-10H2,1-6H3;14*3H2,1-2H3/t;;;;;;2*10-,11+;4*11-;;;;;;;;;;;;;;;;/m........1100................/s1
InChIKeyXQNQFARBALWFPN-SRTLHETNSA-N
MW3615.66 g/mol
LogP56.19
Rot. Bonds

About 2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane

2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane (PubChem CID 165096800) has the molecular formula C228H495N27 and a molecular weight of 3615.66 g/mol. Its IUPAC name is 2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane.

Molecular Properties

Compound Name2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane
PubChem CID165096800
Molecular FormulaC228H495N27
Molecular Weight3615.66 g/mol
Exact Mass3612.96
IUPAC Name2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane
SMILESCC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CC2(C1)CN(C(C)(C)C)C2.CC(C)(C)N1CC2CC1CN2C(C)(C)C.CC(C)(C)N1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)N1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)N1CCN(C(C)(C)C)C2(CC2)C1.CC(C)(C)N1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)[C@H]2C[C@H]21.CC(C)(C)N1CCN(C(C)(C)C)[C@H]2C[C@H]21.CC12CN(C(C)(C)C)CC1CN(C(C)(C)C)C2.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.C[C@@H]1CN(C(C)(C)C)CCN1C(C)(C)C.C[C@@H]1CN(C(C)(C)C)CCN1C(C)(C)C.C[C@H]1CN(C(C)(C)C)CCN1C(C)(C)C.C[C@H]1CN(C(C)(C)C)CCN1C(C)(C)C
InChIInChI=1S/C15H30N2.3C14H28N2.4C13H26N2.4C13H28N2.C13H27N.C12H26N2.14C3H8/c1-13(2,3)16-8-12-9-17(14(4,5)6)11-15(12,7)10-16;2*1-13(2,3)15-9-11-7-8-12(10-15)16(11)14(4,5)6;1-12(2,3)15-9-10-16(13(4,5)6)14(11-15)7-8-14;1-11(2,3)14-7-13(8-14)9-15(10-13)12(4,5)6;1-12(2,3)14-8-11-7-10(14)9-15(11)13(4,5)6;2*1-12(2,3)14-7-8-15(13(4,5)6)11-9-10(11)14;4*1-11-10-14(12(2,3)4)8-9-15(11)13(5,6)7;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;14*1-3-2/h12H,8-11H2,1-7H3;2*11-12H,7-10H2,1-6H3;7-11H2,1-6H3;7-10H2,1-6H3;3*10-11H,7-9H2,1-6H3;4*11H,8-10H2,1-7H3;11H,7-10H2,1-6H3;7-10H2,1-6H3;14*3H2,1-2H3/t;;;;;;2*10-,11+;4*11-;;;;;;;;;;;;;;;;/m........1100................/s1
InChIKeyXQNQFARBALWFPN-SRTLHETNSA-N
XLogP56.19
TPSA87.48 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds
Heavy Atoms255
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003615.66
LogP ≤ 556.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze 2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane?
The IUPAC name of 2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane (CID 165096800) is 2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane.
What is the SMILES notation for 2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane?
The canonical SMILES for 2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane is CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CC2(C1)CN(C(C)(C)C)C2.CC(C)(C)N1CC2CC1CN2C(C)(C)C.CC(C)(C)N1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)N1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)N1CCN(C(C)(C)C)C2(CC2)C1.CC(C)(C)N1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)[C@H]2C[C@H]21.CC(C)(C)N1CCN(C(C)(C)C)[C@H]2C[C@H]21.CC12CN(C(C)(C)C)CC1CN(C(C)(C)C)C2.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.C[C@@H]1CN(C(C)(C)C)CCN1C(C)(C)C.C[C@@H]1CN(C(C)(C)C)CCN1C(C)(C)C.C[C@H]1CN(C(C)(C)C)CCN1C(C)(C)C.C[C@H]1CN(C(C)(C)C)CCN1C(C)(C)C.
What is the InChIKey of 2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane?
The InChIKey is XQNQFARBALWFPN-SRTLHETNSA-N. The full InChI is InChI=1S/C15H30N2.3C14H28N2.4C13H26N2.4C13H28N2.C13H27N.C12H26N2.14C3H8/c1-13(2,3)16-8-12-9-17(14(4,5)6)11-15(12,7)10-16;2*1-13(2,3)15-9-11-7-8-12(10-15)16(11)14(4,5)6;1-12(2,3)15-9-10-16(13(4,5)6)14(11-15)7-8-14;1-11(2,3)14-7-13(8-14)9-15(10-13)12(4,5)6;1-12(2,3)14-8-11-7-10(14)9-15(11)13(4,5)6;2*1-12(2,3)14-7-8-15(13(4,5)6)11-9-10(11)14;4*1-11-10-14(12(2,3)4)8-9-15(11)13(5,6)7;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;14*1-3-2/h12H,8-11H2,1-7H3;2*11-12H,7-10H2,1-6H3;7-11H2,1-6H3;7-10H2,1-6H3;3*10-11H,7-9H2,1-6H3;4*11H,8-10H2,1-7H3;11H,7-10H2,1-6H3;7-10H2,1-6H3;14*3H2,1-2H3/t;;;;;;2*10-,11+;4*11-;;;;;;;;;;;;;;;;/m........1100................/s1.
What are the key properties of 2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane?
2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane has a molecular weight of 3615.66 g/mol, XLogP of 56.19, 0 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;bis((1R,6S)-2,5-ditert-butyl-2,5-diazabicyclo[4.1.0]heptane);2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane);2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4,7-ditert-butyl-4,7-diazaspiro[2.5]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);bis((2R)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;propane is sourced from PubChem (CID 165096800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).