N,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine

C39H69N5 — CID 140888514

IUPACN,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
SMILESC1CCC(N(C2CCCCC2)C2CCC3C(C2)C2CNCCC2N3C2CCC(C3CCC(C4CNCNC4)CC3)CC2)CC1
InChIInChI=1S/C39H69N5/c1-3-7-32(8-4-1)43(33-9-5-2-6-10-33)35-19-20-38-36(23-35)37-26-40-22-21-39(37)44(38)34-17-15-29(16-18-34)28-11-13-30(14-12-28)31-24-41-27-42-25-31/h28-42H,1-27H2
InChIKeyCHILGLBVNGNGNO-UHFFFAOYSA-N
MW608.02 g/mol
LogP6.92
Rot. Bonds6

About N,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine

N,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine (PubChem CID 140888514) has the molecular formula C39H69N5 and a molecular weight of 608.02 g/mol. Its IUPAC name is N,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine.

Molecular Properties

Compound NameN,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
PubChem CID140888514
Molecular FormulaC39H69N5
Molecular Weight608.02 g/mol
Exact Mass607.56
IUPAC NameN,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
SMILESC1CCC(N(C2CCCCC2)C2CCC3C(C2)C2CNCCC2N3C2CCC(C3CCC(C4CNCNC4)CC3)CC2)CC1
InChIInChI=1S/C39H69N5/c1-3-7-32(8-4-1)43(33-9-5-2-6-10-33)35-19-20-38-36(23-35)37-26-40-22-21-39(37)44(38)34-17-15-29(16-18-34)28-11-13-30(14-12-28)31-24-41-27-42-25-31/h28-42H,1-27H2
InChIKeyCHILGLBVNGNGNO-UHFFFAOYSA-N
XLogP6.92
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.02
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine?
The IUPAC name of N,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine (CID 140888514) is N,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine.
What is the SMILES notation for N,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine?
The canonical SMILES for N,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine is C1CCC(N(C2CCCCC2)C2CCC3C(C2)C2CNCCC2N3C2CCC(C3CCC(C4CNCNC4)CC3)CC2)CC1.
What is the InChIKey of N,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine?
The InChIKey is CHILGLBVNGNGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H69N5/c1-3-7-32(8-4-1)43(33-9-5-2-6-10-33)35-19-20-38-36(23-35)37-26-40-22-21-39(37)44(38)34-17-15-29(16-18-34)28-11-13-30(14-12-28)31-24-41-27-42-25-31/h28-42H,1-27H2.
What are the key properties of N,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine?
N,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine has a molecular weight of 608.02 g/mol, XLogP of 6.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine is sourced from PubChem (CID 140888514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).