(6aS)-3-[[4-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

C40H35ClN4O4 — CID 135164480

About (6aS)-3-[[4-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

(6aS)-3-[[4-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (PubChem CID 135164480) has the molecular formula C40H35ClN4O4 and a molecular weight of 671.20 g/mol. Its IUPAC name is (6aS)-3-[[4-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

Molecular Properties

• Compound Name: (6aS)-3-[[4-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• PubChem CID: 135164480
• Molecular Formula: C40H35ClN4O4
• Molecular Weight: 671.20 g/mol
• Exact Mass: 670.23
• IUPAC Name: (6aS)-3-[[4-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• SMILES: CNc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1ccc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2C=N3)cc1
• InChI: InChI=1S/C40H35ClN4O4/c1-42-33-17-35-38(31-10-6-5-9-30(31)33)28(19-41)22-45(35)39(46)25-13-11-24(12-14-25)23-49-37-18-34-32(16-36(37)48-2)40(47)44-21-27-8-4-3-7-26(27)15-29(44)20-43-34/h3-14,16-18,20,28-29,42H,15,19,21-23H2,1-2H3/t28-,29+/m1/s1
• InChIKey: PAOBHKVTDPGIRX-WDYNHAJCSA-N
• XLogP: 7.73
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.20
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[4-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The IUPAC name of (6aS)-3-[[4-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (CID 135164480) is (6aS)-3-[[4-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]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-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The canonical SMILES for (6aS)-3-[[4-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is CNc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1ccc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2C=N3)cc1.

What is the InChIKey of (6aS)-3-[[4-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The InChIKey is PAOBHKVTDPGIRX-WDYNHAJCSA-N. The full InChI is InChI=1S/C40H35ClN4O4/c1-42-33-17-35-38(31-10-6-5-9-30(31)33)28(19-41)22-45(35)39(46)25-13-11-24(12-14-25)23-49-37-18-34-32(16-36(37)48-2)40(47)44-21-27-8-4-3-7-26(27)15-29(44)20-43-34/h3-14,16-18,20,28-29,42H,15,19,21-23H2,1-2H3/t28-,29+/m1/s1.

What are the key properties of (6aS)-3-[[4-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

(6aS)-3-[[4-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one has a molecular weight of 671.20 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[4-[(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is sourced from PubChem (CID 135164480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).