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

C40H36ClN5O4 — CID 135164489

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

(6aS)-3-[[3-amino-5-[2-[(1S)-5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (PubChem CID 135164489) has the molecular formula C40H36ClN5O4 and a molecular weight of 686.21 g/mol. Its IUPAC name is (6aS)-3-[[3-amino-5-[2-[(1S)-5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

Molecular Properties

• Compound Name: (6aS)-3-[[3-amino-5-[2-[(1S)-5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• PubChem CID: 135164489
• Molecular Formula: C40H36ClN5O4
• Molecular Weight: 686.21 g/mol
• Exact Mass: 685.25
• IUPAC Name: (6aS)-3-[[3-amino-5-[2-[(1S)-5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• SMILES: COc1cc2c(cc1OCc1cc(N)cc(CC(=O)N3C[C@@H](CCl)c4c3cc(N)c3ccccc43)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C40H36ClN5O4/c1-49-36-15-32-34(44-19-29-14-25-6-2-3-7-26(25)20-45(29)40(32)48)17-37(36)50-22-24-10-23(11-28(42)12-24)13-38(47)46-21-27(18-41)39-31-9-5-4-8-30(31)33(43)16-35(39)46/h2-12,15-17,19,27,29H,13-14,18,20-22,42-43H2,1H3/t27-,29+/m1/s1
• InChIKey: QRPKDMIZIVFBOW-PXJZQJOASA-N
• XLogP: 6.79
• TPSA: 123.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.21
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6aS)-3-[[3-amino-5-[2-[(1S)-5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (CID 135164489) is (6aS)-3-[[3-amino-5-[2-[(1S)-5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]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-[[3-amino-5-[2-[(1S)-5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The canonical SMILES for (6aS)-3-[[3-amino-5-[2-[(1S)-5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is COc1cc2c(cc1OCc1cc(N)cc(CC(=O)N3C[C@@H](CCl)c4c3cc(N)c3ccccc43)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O.

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

The InChIKey is QRPKDMIZIVFBOW-PXJZQJOASA-N. The full InChI is InChI=1S/C40H36ClN5O4/c1-49-36-15-32-34(44-19-29-14-25-6-2-3-7-26(25)20-45(29)40(32)48)17-37(36)50-22-24-10-23(11-28(42)12-24)13-38(47)46-21-27(18-41)39-31-9-5-4-8-30(31)33(43)16-35(39)46/h2-12,15-17,19,27,29H,13-14,18,20-22,42-43H2,1H3/t27-,29+/m1/s1.

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

(6aS)-3-[[3-amino-5-[2-[(1S)-5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one has a molecular weight of 686.21 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[3-amino-5-[2-[(1S)-5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is sourced from PubChem (CID 135164489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).