(3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline

C26H41NO — CID 10572055

About (3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline

(3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline (PubChem CID 10572055) has the molecular formula C26H41NO and a molecular weight of 383.62 g/mol. Its IUPAC name is (3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline.

Molecular Properties

• Compound Name: (3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline
• PubChem CID: 10572055
• Molecular Formula: C26H41NO
• Molecular Weight: 383.62 g/mol
• Exact Mass: 383.32
• IUPAC Name: (3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline
• SMILES: CCCCCC[C@H]1CC[C@@H]2CCCC[C@@]23CC[C@H](COCc2ccccc2)N13
• InChI: InChI=1S/C26H41NO/c1-2-3-4-8-14-24-16-15-23-13-9-10-18-26(23)19-17-25(27(24)26)21-28-20-22-11-6-5-7-12-22/h5-7,11-12,23-25H,2-4,8-10,13-21H2,1H3/t23-,24-,25+,26+/m0/s1
• InChIKey: OUOLNCUGALIINT-QEGGNFSNSA-N
• XLogP: 6.73
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.62
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline?

The IUPAC name of (3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline (CID 10572055) is (3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline.

What is the SMILES notation for (3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline?

The canonical SMILES for (3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline is CCCCCC[C@H]1CC[C@@H]2CCCC[C@@]23CC[C@H](COCc2ccccc2)N13.

What is the InChIKey of (3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline?

The InChIKey is OUOLNCUGALIINT-QEGGNFSNSA-N. The full InChI is InChI=1S/C26H41NO/c1-2-3-4-8-14-24-16-15-23-13-9-10-18-26(23)19-17-25(27(24)26)21-28-20-22-11-6-5-7-12-22/h5-7,11-12,23-25H,2-4,8-10,13-21H2,1H3/t23-,24-,25+,26+/m0/s1.

What are the key properties of (3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline?

(3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline has a molecular weight of 383.62 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline is sourced from PubChem (CID 10572055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).