(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C42H34N4O6 — CID 46869222

IUPAC(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1OCc1cccc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C42H34N4O6/c1-49-37-17-31-33(43-21-29-15-27-10-3-5-12-35(27)45(29)41(31)47)19-39(37)51-23-25-8-7-9-26(14-25)24-52-40-20-34-32(18-38(40)50-2)42(48)46-30(22-44-34)16-28-11-4-6-13-36(28)46/h3-14,17-22,29-30H,15-16,23-24H2,1-2H3/t29-,30-/m0/s1
InChIKeyOGCYAENRLQKQBN-KYJUHHDHSA-N
MW690.76 g/mol
LogP7.44
Rot. Bonds8

About (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 46869222) has the molecular formula C42H34N4O6 and a molecular weight of 690.76 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID46869222
Molecular FormulaC42H34N4O6
Molecular Weight690.76 g/mol
Exact Mass690.25
IUPAC Name(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1OCc1cccc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C42H34N4O6/c1-49-37-17-31-33(43-21-29-15-27-10-3-5-12-35(27)45(29)41(31)47)19-39(37)51-23-25-8-7-9-26(14-25)24-52-40-20-34-32(18-38(40)50-2)42(48)46-30(22-44-34)16-28-11-4-6-13-36(28)46/h3-14,17-22,29-30H,15-16,23-24H2,1-2H3/t29-,30-/m0/s1
InChIKeyOGCYAENRLQKQBN-KYJUHHDHSA-N
XLogP7.44
TPSA102.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 46869222) is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1OCc1cccc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is OGCYAENRLQKQBN-KYJUHHDHSA-N. The full InChI is InChI=1S/C42H34N4O6/c1-49-37-17-31-33(43-21-29-15-27-10-3-5-12-35(27)45(29)41(31)47)19-39(37)51-23-25-8-7-9-26(14-25)24-52-40-20-34-32(18-38(40)50-2)42(48)46-30(22-44-34)16-28-11-4-6-13-36(28)46/h3-14,17-22,29-30H,15-16,23-24H2,1-2H3/t29-,30-/m0/s1.
What are the key properties of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 690.76 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 46869222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).