(6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

C27H39N3O — CID 67875562

About (6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 67875562) has the molecular formula C27H39N3O and a molecular weight of 421.63 g/mol. Its IUPAC name is (6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: (6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
• PubChem CID: 67875562
• Molecular Formula: C27H39N3O
• Molecular Weight: 421.63 g/mol
• Exact Mass: 421.31
• IUPAC Name: (6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
• SMILES: CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)NC3CCCCCCC3)CN(C)[C@@H]1C2
• InChI: InChI=1S/C27H39N3O/c1-18(2)30-17-19-15-25-23(22-12-9-13-24(30)26(19)22)14-20(16-29(25)3)27(31)28-21-10-7-5-4-6-8-11-21/h9,12-13,17-18,20-21,23,25H,4-8,10-11,14-16H2,1-3H3,(H,28,31)/t20-,23-,25-/m1/s1
• InChIKey: XVXIQPZJDGATEE-QFZRFWILSA-N
• XLogP: 5.41
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The IUPAC name of (6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 67875562) is (6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

What is the SMILES notation for (6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The canonical SMILES for (6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)NC3CCCCCCC3)CN(C)[C@@H]1C2.

What is the InChIKey of (6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The InChIKey is XVXIQPZJDGATEE-QFZRFWILSA-N. The full InChI is InChI=1S/C27H39N3O/c1-18(2)30-17-19-15-25-23(22-12-9-13-24(30)26(19)22)14-20(16-29(25)3)27(31)28-21-10-7-5-4-6-8-11-21/h9,12-13,17-18,20-21,23,25H,4-8,10-11,14-16H2,1-3H3,(H,28,31)/t20-,23-,25-/m1/s1.

What are the key properties of (6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

(6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 421.63 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 67875562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).