[3-(2-cyclohexyl-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)cyclohexyl]methanediamine

C31H53N3O — CID 121356903

About [3-(2-cyclohexyl-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)cyclohexyl]methanediamine

[3-(2-cyclohexyl-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)cyclohexyl]methanediamine (PubChem CID 121356903) has the molecular formula C31H53N3O and a molecular weight of 483.79 g/mol. Its IUPAC name is [3-(2-cyclohexyl-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)cyclohexyl]methanediamine.

Molecular Properties

• Compound Name: [3-(2-cyclohexyl-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)cyclohexyl]methanediamine
• PubChem CID: 121356903
• Molecular Formula: C31H53N3O
• Molecular Weight: 483.79 g/mol
• Exact Mass: 483.42
• IUPAC Name: [3-(2-cyclohexyl-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)cyclohexyl]methanediamine
• SMILES: NC(N)C1CCCC(N2C3CC(C4CCCCC4)CCC3C3CCC4C5CCCCC5OC4C32)C1
• InChI: InChI=1S/C31H53N3O/c32-31(33)21-9-6-10-22(17-21)34-27-18-20(19-7-2-1-3-8-19)13-14-23(27)25-15-16-26-24-11-4-5-12-28(24)35-30(26)29(25)34/h19-31H,1-18,32-33H2
• InChIKey: OAEFXLSNMXUBIZ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 64.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.79
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyclohexyl-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)cyclohexyl]methanediamine?

The IUPAC name of [3-(2-cyclohexyl-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)cyclohexyl]methanediamine (CID 121356903) is [3-(2-cyclohexyl-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)cyclohexyl]methanediamine.

What is the SMILES notation for [3-(2-cyclohexyl-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)cyclohexyl]methanediamine?

The canonical SMILES for [3-(2-cyclohexyl-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)cyclohexyl]methanediamine is NC(N)C1CCCC(N2C3CC(C4CCCCC4)CCC3C3CCC4C5CCCCC5OC4C32)C1.

What is the InChIKey of [3-(2-cyclohexyl-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)cyclohexyl]methanediamine?

The InChIKey is OAEFXLSNMXUBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O/c32-31(33)21-9-6-10-22(17-21)34-27-18-20(19-7-2-1-3-8-19)13-14-23(27)25-15-16-26-24-11-4-5-12-28(24)35-30(26)29(25)34/h19-31H,1-18,32-33H2.

What are the key properties of [3-(2-cyclohexyl-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)cyclohexyl]methanediamine?

[3-(2-cyclohexyl-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)cyclohexyl]methanediamine has a molecular weight of 483.79 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-cyclohexyl-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)cyclohexyl]methanediamine is sourced from PubChem (CID 121356903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).