(2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one

C34H41N3O6 — CID 174758134

About (2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one

(2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one (PubChem CID 174758134) has the molecular formula C34H41N3O6 and a molecular weight of 587.72 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
• PubChem CID: 174758134
• Molecular Formula: C34H41N3O6
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.30
• IUPAC Name: (2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
• SMILES: COc1ccc2cc([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)[C@@H](N)CCCCN)c3cc(OC)c(OC)cc3c2c1
• InChI: InChI=1S/C34H41N3O6/c1-39-22-10-9-20-14-27(26-19-32(43-5)31(42-4)18-25(26)23(20)16-22)33-24-17-30(41-3)29(40-2)15-21(24)11-13-37(33)34(38)28(36)8-6-7-12-35/h9-10,14-19,28,33H,6-8,11-13,35-36H2,1-5H3/t28-,33+/m0/s1
• InChIKey: NWRIXQFCZIOVOU-QPQHGXMVSA-N
• XLogP: 4.97
• TPSA: 118.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?

The IUPAC name of (2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one (CID 174758134) is (2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one.

What is the SMILES notation for (2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?

The canonical SMILES for (2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one is COc1ccc2cc([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)[C@@H](N)CCCCN)c3cc(OC)c(OC)cc3c2c1.

What is the InChIKey of (2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?

The InChIKey is NWRIXQFCZIOVOU-QPQHGXMVSA-N. The full InChI is InChI=1S/C34H41N3O6/c1-39-22-10-9-20-14-27(26-19-32(43-5)31(42-4)18-25(26)23(20)16-22)33-24-17-30(41-3)29(40-2)15-21(24)11-13-37(33)34(38)28(36)8-6-7-12-35/h9-10,14-19,28,33H,6-8,11-13,35-36H2,1-5H3/t28-,33+/m0/s1.

What are the key properties of (2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?

(2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one has a molecular weight of 587.72 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-1-[(1R)-6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one is sourced from PubChem (CID 174758134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).