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

C38H66N4 — CID 140550349

IUPAC4-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
SMILESC1CCC(N(C2CCCCN2)C2CC3CCCC4C3C3C(CCCC32)CC4N(C2CCCCC2)C2CCCCN2)CC1
InChIInChI=1S/C38H66N4/c1-3-15-29(16-4-1)41(35-21-7-9-23-39-35)33-25-27-13-12-20-32-34(26-28-14-11-19-31(33)37(28)38(27)32)42(30-17-5-2-6-18-30)36-22-8-10-24-40-36/h27-40H,1-26H2
InChIKeyMBSDPWSHIOLRRW-UHFFFAOYSA-N
MW578.97 g/mol
LogP8.06
Rot. Bonds6

About 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

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 (PubChem CID 140550349) has the molecular formula C38H66N4 and a molecular weight of 578.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID140550349
Molecular FormulaC38H66N4
Molecular Weight578.97 g/mol
Exact Mass578.53
IUPAC Name4-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
SMILESC1CCC(N(C2CCCCN2)C2CC3CCCC4C3C3C(CCCC32)CC4N(C2CCCCC2)C2CCCCN2)CC1
InChIInChI=1S/C38H66N4/c1-3-15-29(16-4-1)41(35-21-7-9-23-39-35)33-25-27-13-12-20-32-34(26-28-14-11-19-31(33)37(28)38(27)32)42(30-17-5-2-6-18-30)36-22-8-10-24-40-36/h27-40H,1-26H2
InChIKeyMBSDPWSHIOLRRW-UHFFFAOYSA-N
XLogP8.06
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 ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 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,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
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
6-N,8-N-bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)-1-N,3-N-bis(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1-N,3-N,6-N,8-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
CID 140550287
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
18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane
CID 137398080
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
CID 140550321
16-cycloundecyl-2-azabicyclo[7.7.0]hexadecane
CID 137397804
N,1-dicyclohexyl-N-(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine
CID 58897797
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,N-dicyclohexylcyclohexanamine
CID 175770337
N,N-diethylazepan-2-amine
CID 174564826

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCC(N(C2CCCCN2)C2CC3CCCC4C3C3C(CCCC32)CC4N(C2CCCCC2)C2CCCCN2)CC1.
What is the InChIKey of 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?
The InChIKey is MBSDPWSHIOLRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N4/c1-3-15-29(16-4-1)41(35-21-7-9-23-39-35)33-25-27-13-12-20-32-34(26-28-14-11-19-31(33)37(28)38(27)32)42(30-17-5-2-6-18-30)36-22-8-10-24-40-36/h27-40H,1-26H2.
What are the key properties of 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?
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 has a molecular weight of 578.97 g/mol, XLogP of 8.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140550349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).