(6aS)-3-[[4-chloro-6-[[2-methoxy-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(methylideneamino)phenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

C44H40ClN5O6 — CID 130336599

About (6aS)-3-[[4-chloro-6-[[2-methoxy-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(methylideneamino)phenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

(6aS)-3-[[4-chloro-6-[[2-methoxy-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(methylideneamino)phenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (PubChem CID 130336599) has the molecular formula C44H40ClN5O6 and a molecular weight of 770.29 g/mol. Its IUPAC name is (6aS)-3-[[4-chloro-6-[[2-methoxy-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(methylideneamino)phenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

Molecular Properties

• Compound Name: (6aS)-3-[[4-chloro-6-[[2-methoxy-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(methylideneamino)phenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• PubChem CID: 130336599
• Molecular Formula: C44H40ClN5O6
• Molecular Weight: 770.29 g/mol
• Exact Mass: 769.27
• IUPAC Name: (6aS)-3-[[4-chloro-6-[[2-methoxy-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(methylideneamino)phenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• SMILES: C=Nc1cc(OCc2cc(Cl)cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C=N4)n2)c(OC)cc1C(=O)N1Cc2ccccc2C[C@H]1C
• InChI: InChI=1S/C44H40ClN5O6/c1-26-13-27-9-5-7-11-29(27)22-49(26)43(51)35-17-39(53-3)41(19-37(35)46-2)55-24-32-15-31(45)16-33(48-32)25-56-42-20-38-36(18-40(42)54-4)44(52)50-23-30-12-8-6-10-28(30)14-34(50)21-47-38/h5-12,15-21,26,34H,2,13-14,22-25H2,1,3-4H3/t26-,34+/m1/s1
• InChIKey: ODHBSVOGYBTJIW-SFRLIIPVSA-N
• XLogP: 8.11
• TPSA: 115.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.29
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[4-chloro-6-[[2-methoxy-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(methylideneamino)phenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The IUPAC name of (6aS)-3-[[4-chloro-6-[[2-methoxy-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(methylideneamino)phenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (CID 130336599) is (6aS)-3-[[4-chloro-6-[[2-methoxy-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(methylideneamino)phenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

What is the SMILES notation for (6aS)-3-[[4-chloro-6-[[2-methoxy-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(methylideneamino)phenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The canonical SMILES for (6aS)-3-[[4-chloro-6-[[2-methoxy-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(methylideneamino)phenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is C=Nc1cc(OCc2cc(Cl)cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C=N4)n2)c(OC)cc1C(=O)N1Cc2ccccc2C[C@H]1C.

What is the InChIKey of (6aS)-3-[[4-chloro-6-[[2-methoxy-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(methylideneamino)phenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The InChIKey is ODHBSVOGYBTJIW-SFRLIIPVSA-N. The full InChI is InChI=1S/C44H40ClN5O6/c1-26-13-27-9-5-7-11-29(27)22-49(26)43(51)35-17-39(53-3)41(19-37(35)46-2)55-24-32-15-31(45)16-33(48-32)25-56-42-20-38-36(18-40(42)54-4)44(52)50-23-30-12-8-6-10-28(30)14-34(50)21-47-38/h5-12,15-21,26,34H,2,13-14,22-25H2,1,3-4H3/t26-,34+/m1/s1.

What are the key properties of (6aS)-3-[[4-chloro-6-[[2-methoxy-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(methylideneamino)phenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

(6aS)-3-[[4-chloro-6-[[2-methoxy-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(methylideneamino)phenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one has a molecular weight of 770.29 g/mol, XLogP of 8.11, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[4-chloro-6-[[2-methoxy-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(methylideneamino)phenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is sourced from PubChem (CID 130336599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).