1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine

C38H66N4 — CID 140550517

IUPAC1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
SMILESC1CCC(N(C2CCCNC2)C2CCC3CCC4C5C(CCC2C35)CCC4N(C2CCCCC2)C2CCCNC2)CC1
InChIInChI=1S/C38H66N4/c1-3-9-29(10-4-1)41(31-13-7-23-39-25-31)35-21-17-27-16-20-34-36(22-18-28-15-19-33(35)37(27)38(28)34)42(30-11-5-2-6-12-30)32-14-8-24-40-26-32/h27-40H,1-26H2
InChIKeyVMHQWKPBGNSZHU-UHFFFAOYSA-N
MW578.97 g/mol
LogP7.37
Rot. Bonds6

About 1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine

1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine (PubChem CID 140550517) has the molecular formula C38H66N4 and a molecular weight of 578.97 g/mol. Its IUPAC name is 1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
PubChem CID140550517
Molecular FormulaC38H66N4
Molecular Weight578.97 g/mol
Exact Mass578.53
IUPAC Name1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
SMILESC1CCC(N(C2CCCNC2)C2CCC3CCC4C5C(CCC2C35)CCC4N(C2CCCCC2)C2CCCNC2)CC1
InChIInChI=1S/C38H66N4/c1-3-9-29(10-4-1)41(31-13-7-23-39-25-31)35-21-17-27-16-20-34-36(22-18-28-15-19-33(35)37(27)38(28)34)42(30-11-5-2-6-12-30)32-14-8-24-40-26-32/h27-40H,1-26H2
InChIKeyVMHQWKPBGNSZHU-UHFFFAOYSA-N
XLogP7.37
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.97
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine with MolForge

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Related Compounds

1-N,6-N-dicyclohexyl-1-N,6-N-di(pyrrolidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
CID 140550399
1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine
CID 140550308
N,N-dicyclohexylpyrrolidin-3-amine
CID 78989096
1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine
CID 140550380
N-cyclohexyl-N-methylpiperidin-3-amine;dihydrochloride
CID 56831585
1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
CID 140550217
(3S)-3-cyclohexylpiperidine
CID 7016473
1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
CID 140550374
4-N,9-N-dicyclohexyl-4-N,9-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-4,9-diamine
CID 140550349
1-N,6-N-bis[4-(3-cyclohexylpropoxy)cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
CID 140550216
N-[4-[4-[[4-[4-[[4-[4-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(cyclohexyl)amino]cyclohexyl]cyclohexyl]-cyclohexylamino]cyclohexyl]cyclohexyl]-cyclohexylamino]cyclohexyl]cyclohexyl]-N-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-amine
CID 170101439
N-cyclopropyl-N-methylpiperidin-3-amine;hydrochloride
CID 118797312

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine (CID 140550517) is 1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine is C1CCC(N(C2CCCNC2)C2CCC3CCC4C5C(CCC2C35)CCC4N(C2CCCCC2)C2CCCNC2)CC1.
What is the InChIKey of 1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?
The InChIKey is VMHQWKPBGNSZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N4/c1-3-9-29(10-4-1)41(31-13-7-23-39-25-31)35-21-17-27-16-20-34-36(22-18-28-15-19-33(35)37(27)38(28)34)42(30-11-5-2-6-12-30)32-14-8-24-40-26-32/h27-40H,1-26H2.
What are the key properties of 1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?
1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine has a molecular weight of 578.97 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine is sourced from PubChem (CID 140550517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).