1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane

C51H70N4O4 — CID 160964522

About 1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane

1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane (PubChem CID 160964522) has the molecular formula C51H70N4O4 and a molecular weight of 803.14 g/mol. Its IUPAC name is 1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane.

Molecular Properties

• Compound Name: 1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane
• PubChem CID: 160964522
• Molecular Formula: C51H70N4O4
• Molecular Weight: 803.14 g/mol
• Exact Mass: 802.54
• IUPAC Name: 1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane
• SMILES: C.CCC(CO)CC(=O)[C@@H]1C=C2c3cccc4c3c(c(C3CC3)n4C)CC2N(C)C1.CCC(CO)CC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(c(C3CC3)n4C)C[C@H]2N(C)C1
• InChI: InChI=1S/C25H34N2O2.C25H32N2O2.CH4/c2*1-4-15(14-28)10-23(29)17-11-19-18-6-5-7-21-24(18)20(12-22(19)26(2)13-17)25(27(21)3)16-8-9-16;/h5-7,15-17,19,22,28H,4,8-14H2,1-3H3;5-7,11,15-17,22,28H,4,8-10,12-14H2,1-3H3;1H4/t15?,17-,19-,22-;15?,17-,22?;/m11./s1
• InChIKey: SXLAVTULWWCQSJ-KBQJEAGVSA-N
• XLogP: 8.53
• TPSA: 90.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.14
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane?

The IUPAC name of 1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane (CID 160964522) is 1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane.

What is the SMILES notation for 1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane?

The canonical SMILES for 1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane is C.CCC(CO)CC(=O)[C@@H]1C=C2c3cccc4c3c(c(C3CC3)n4C)CC2N(C)C1.CCC(CO)CC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(c(C3CC3)n4C)C[C@H]2N(C)C1.

What is the InChIKey of 1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane?

The InChIKey is SXLAVTULWWCQSJ-KBQJEAGVSA-N. The full InChI is InChI=1S/C25H34N2O2.C25H32N2O2.CH4/c2*1-4-15(14-28)10-23(29)17-11-19-18-6-5-7-21-24(18)20(12-22(19)26(2)13-17)25(27(21)3)16-8-9-16;/h5-7,15-17,19,22,28H,4,8-14H2,1-3H3;5-7,11,15-17,22,28H,4,8-10,12-14H2,1-3H3;1H4/t15?,17-,19-,22-;15?,17-,22?;/m11./s1.

What are the key properties of 1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane?

1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane has a molecular weight of 803.14 g/mol, XLogP of 8.53, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane is sourced from PubChem (CID 160964522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).