(12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-(sulfanylmethyl)phenyl]methoxy]-2,3,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one

C42H38N4O6S — CID 159514054

About (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-(sulfanylmethyl)phenyl]methoxy]-2,3,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-(sulfanylmethyl)phenyl]methoxy]-2,3,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 159514054) has the molecular formula C42H38N4O6S and a molecular weight of 726.86 g/mol. Its IUPAC name is (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-(sulfanylmethyl)phenyl]methoxy]-2,3,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-(sulfanylmethyl)phenyl]methoxy]-2,3,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 159514054
• Molecular Formula: C42H38N4O6S
• Molecular Weight: 726.86 g/mol
• Exact Mass: 726.25
• IUPAC Name: (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-(sulfanylmethyl)phenyl]methoxy]-2,3,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: COc1cc2c(cc1OCc1cc(CS)cc(COc3cc4nc5n(c(=O)c4cc3OC)-c3ccccc3C5)c1)NC[C@@H]1CC3=CCCC=C3N1C2=O
• InChI: InChI=1S/C42H38N4O6S/c1-49-36-16-30-32(43-20-29-14-27-7-3-5-9-34(27)45(29)41(30)47)18-38(36)51-21-24-11-25(13-26(12-24)23-53)22-52-39-19-33-31(17-37(39)50-2)42(48)46-35-10-6-4-8-28(35)15-40(46)44-33/h4,6-13,16-19,29,43,53H,3,5,14-15,20-23H2,1-2H3/t29-/m0/s1
• InChIKey: MAYMHKGCFISKBB-LJAQVGFWSA-N
• XLogP: 7.14
• TPSA: 104.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.86
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-(sulfanylmethyl)phenyl]methoxy]-2,3,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-(sulfanylmethyl)phenyl]methoxy]-2,3,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 159514054) is (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-(sulfanylmethyl)phenyl]methoxy]-2,3,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-(sulfanylmethyl)phenyl]methoxy]-2,3,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-(sulfanylmethyl)phenyl]methoxy]-2,3,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1OCc1cc(CS)cc(COc3cc4nc5n(c(=O)c4cc3OC)-c3ccccc3C5)c1)NC[C@@H]1CC3=CCCC=C3N1C2=O.

What is the InChIKey of (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-(sulfanylmethyl)phenyl]methoxy]-2,3,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is MAYMHKGCFISKBB-LJAQVGFWSA-N. The full InChI is InChI=1S/C42H38N4O6S/c1-49-36-16-30-32(43-20-29-14-27-7-3-5-9-34(27)45(29)41(30)47)18-38(36)51-21-24-11-25(13-26(12-24)23-53)22-52-39-19-33-31(17-37(39)50-2)42(48)46-35-10-6-4-8-28(35)15-40(46)44-33/h4,6-13,16-19,29,43,53H,3,5,14-15,20-23H2,1-2H3/t29-/m0/s1.

What are the key properties of (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-(sulfanylmethyl)phenyl]methoxy]-2,3,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one?

(12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-(sulfanylmethyl)phenyl]methoxy]-2,3,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 726.86 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-6H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-(sulfanylmethyl)phenyl]methoxy]-2,3,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 159514054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).