(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

C39H33ClN4O5 — CID 135164494

About (6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (PubChem CID 135164494) has the molecular formula C39H33ClN4O5 and a molecular weight of 673.17 g/mol. Its IUPAC name is (6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

Molecular Properties

• Compound Name: (6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• PubChem CID: 135164494
• Molecular Formula: C39H33ClN4O5
• Molecular Weight: 673.17 g/mol
• Exact Mass: 672.21
• IUPAC Name: (6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• SMILES: COc1cc2c(cc1OCc1cccc(CC(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)n1)N=C[C@@H]1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C39H33ClN4O5/c1-48-35-15-31-32(41-19-28-13-23-7-2-3-8-24(23)20-43(28)39(31)47)16-36(35)49-22-27-10-6-9-26(42-27)14-37(46)44-21-25(18-40)38-30-12-5-4-11-29(30)34(45)17-33(38)44/h2-12,15-17,19,25,28,45H,13-14,18,20-22H2,1H3/t25-,28+/m1/s1
• InChIKey: HVTRASYBHCIBAU-NAKRPHOHSA-N
• XLogP: 6.72
• TPSA: 104.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.17
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The IUPAC name of (6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (CID 135164494) is (6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-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-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The canonical SMILES for (6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is COc1cc2c(cc1OCc1cccc(CC(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)n1)N=C[C@@H]1Cc3ccccc3CN1C2=O.

What is the InChIKey of (6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The InChIKey is HVTRASYBHCIBAU-NAKRPHOHSA-N. The full InChI is InChI=1S/C39H33ClN4O5/c1-48-35-15-31-32(41-19-28-13-23-7-2-3-8-24(23)20-43(28)39(31)47)16-36(35)49-22-27-10-6-9-26(42-27)14-37(46)44-21-25(18-40)38-30-12-5-4-11-29(30)34(45)17-33(38)44/h2-12,15-17,19,25,28,45H,13-14,18,20-22H2,1H3/t25-,28+/m1/s1.

What are the key properties of (6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one has a molecular weight of 673.17 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is sourced from PubChem (CID 135164494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).