4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide

C29H29N3O3 — CID 93061644

IUPAC4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(CN3C(=O)[C@H]4CCCN4C(=O)c4ccccc43)cc2)cc1
InChIInChI=1S/C29H29N3O3/c1-19-9-13-22(14-10-19)20(2)30-27(33)23-15-11-21(12-16-23)18-32-25-7-4-3-6-24(25)28(34)31-17-5-8-26(31)29(32)35/h3-4,6-7,9-16,20,26H,5,8,17-18H2,1-2H3,(H,30,33)/t20-,26-/m1/s1
InChIKeyXJMFPOQVMRKPLE-FQRUVTKNSA-N
MW467.57 g/mol
LogP4.64
Rot. Bonds5

About 4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide

4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide (PubChem CID 93061644) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
PubChem CID93061644
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(CN3C(=O)[C@H]4CCCN4C(=O)c4ccccc43)cc2)cc1
InChIInChI=1S/C29H29N3O3/c1-19-9-13-22(14-10-19)20(2)30-27(33)23-15-11-21(12-16-23)18-32-25-7-4-3-6-24(25)28(34)31-17-5-8-26(31)29(32)35/h3-4,6-7,9-16,20,26H,5,8,17-18H2,1-2H3,(H,30,33)/t20-,26-/m1/s1
InChIKeyXJMFPOQVMRKPLE-FQRUVTKNSA-N
XLogP4.64
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide with MolForge

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Related Compounds

3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 93061794
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 93062018
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 93062017
2-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 93061944
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 93061590
N-[1-(3,4-dimethylphenyl)ethyl]-3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 53031641
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 93061572
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide
CID 93061577
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 93061673
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 93061675
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide
CID 93061603
N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 50829922

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide?
The IUPAC name of 4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide (CID 93061644) is 4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide is Cc1ccc([C@@H](C)NC(=O)c2ccc(CN3C(=O)[C@H]4CCCN4C(=O)c4ccccc43)cc2)cc1.
What is the InChIKey of 4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide?
The InChIKey is XJMFPOQVMRKPLE-FQRUVTKNSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-19-9-13-22(14-10-19)20(2)30-27(33)23-15-11-21(12-16-23)18-32-25-7-4-3-6-24(25)28(34)31-17-5-8-26(31)29(32)35/h3-4,6-7,9-16,20,26H,5,8,17-18H2,1-2H3,(H,30,33)/t20-,26-/m1/s1.
What are the key properties of 4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide?
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide has a molecular weight of 467.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 93061644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).