N'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine

C39H70N4 — CID 170076160

IUPACN'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine
SMILESNC(NC(NCC1CCCCC1)C1CCCCC1)C1CCCC(C2CCC3C(C2)C2CCCCC2N3C2CCCCC2)C1
InChIInChI=1S/C39H70N4/c40-38(42-39(29-15-6-2-7-16-29)41-27-28-13-4-1-5-14-28)32-18-12-17-30(25-32)31-23-24-37-35(26-31)34-21-10-11-22-36(34)43(37)33-19-8-3-9-20-33/h28-39,41-42H,1-27,40H2
InChIKeyUDQXCSSZDIWKKW-UHFFFAOYSA-N
MW595.02 g/mol
LogP8.74
Rot. Bonds9

About N'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine

N'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine (PubChem CID 170076160) has the molecular formula C39H70N4 and a molecular weight of 595.02 g/mol. Its IUPAC name is N'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine.

Molecular Properties

Compound NameN'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine
PubChem CID170076160
Molecular FormulaC39H70N4
Molecular Weight595.02 g/mol
Exact Mass594.56
IUPAC NameN'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine
SMILESNC(NC(NCC1CCCCC1)C1CCCCC1)C1CCCC(C2CCC3C(C2)C2CCCCC2N3C2CCCCC2)C1
InChIInChI=1S/C39H70N4/c40-38(42-39(29-15-6-2-7-16-29)41-27-28-13-4-1-5-14-28)32-18-12-17-30(25-32)31-23-24-37-35(26-31)34-21-10-11-22-36(34)43(37)33-19-8-3-9-20-33/h28-39,41-42H,1-27,40H2
InChIKeyUDQXCSSZDIWKKW-UHFFFAOYSA-N
XLogP8.74
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.02
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine?
The IUPAC name of N'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine (CID 170076160) is N'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine.
What is the SMILES notation for N'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine?
The canonical SMILES for N'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine is NC(NC(NCC1CCCCC1)C1CCCCC1)C1CCCC(C2CCC3C(C2)C2CCCCC2N3C2CCCCC2)C1.
What is the InChIKey of N'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine?
The InChIKey is UDQXCSSZDIWKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70N4/c40-38(42-39(29-15-6-2-7-16-29)41-27-28-13-4-1-5-14-28)32-18-12-17-30(25-32)31-23-24-37-35(26-31)34-21-10-11-22-36(34)43(37)33-19-8-3-9-20-33/h28-39,41-42H,1-27,40H2.
What are the key properties of N'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine?
N'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine has a molecular weight of 595.02 g/mol, XLogP of 8.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine is sourced from PubChem (CID 170076160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).