2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide

C35H36N4O5 — CID 19055665

IUPAC2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2cnc3ccccc3c2)c(OC)c1OC
InChIInChI=1S/C35H36N4O5/c1-35(2)17-26-31(28(40)18-35)32(23-14-15-29(42-3)34(44-5)33(23)43-4)39(27-13-9-8-12-25(27)38-26)20-30(41)37-22-16-21-10-6-7-11-24(21)36-19-22/h6-16,19,32,38H,17-18,20H2,1-5H3,(H,37,41)
InChIKeyPTMFAOHOICKFPX-UHFFFAOYSA-N
MW592.70 g/mol
LogP6.52
Rot. Bonds7

About 2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide

2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide (PubChem CID 19055665) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is 2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide.

Molecular Properties

Compound Name2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide
PubChem CID19055665
Molecular FormulaC35H36N4O5
Molecular Weight592.70 g/mol
Exact Mass592.27
IUPAC Name2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2cnc3ccccc3c2)c(OC)c1OC
InChIInChI=1S/C35H36N4O5/c1-35(2)17-26-31(28(40)18-35)32(23-14-15-29(42-3)34(44-5)33(23)43-4)39(27-13-9-8-12-25(27)38-26)20-30(41)37-22-16-21-10-6-7-11-24(21)36-19-22/h6-16,19,32,38H,17-18,20H2,1-5H3,(H,37,41)
InChIKeyPTMFAOHOICKFPX-UHFFFAOYSA-N
XLogP6.52
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide?
The IUPAC name of 2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide (CID 19055665) is 2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide.
What is the SMILES notation for 2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide?
The canonical SMILES for 2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2cnc3ccccc3c2)c(OC)c1OC.
What is the InChIKey of 2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide?
The InChIKey is PTMFAOHOICKFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O5/c1-35(2)17-26-31(28(40)18-35)32(23-14-15-29(42-3)34(44-5)33(23)43-4)39(27-13-9-8-12-25(27)38-26)20-30(41)37-22-16-21-10-6-7-11-24(21)36-19-22/h6-16,19,32,38H,17-18,20H2,1-5H3,(H,37,41).
What are the key properties of 2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide?
2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide has a molecular weight of 592.70 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-dimethyl-7-oxo-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide is sourced from PubChem (CID 19055665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).