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

C30H31N3O3 — CID 93062018

IUPAC4-[[(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
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(CN3C(=O)[C@@H]4CCCN4C(=O)c4ccccc43)cc2)c(C)c1
InChIInChI=1S/C30H31N3O3/c1-19-10-15-24(20(2)17-19)21(3)31-28(34)23-13-11-22(12-14-23)18-33-26-8-5-4-7-25(26)29(35)32-16-6-9-27(32)30(33)36/h4-5,7-8,10-15,17,21,27H,6,9,16,18H2,1-3H3,(H,31,34)/t21-,27+/m1/s1
InChIKeyCPOIHAZOQRMWAE-ZBLYBZFDSA-N
MW481.60 g/mol
LogP4.95
Rot. Bonds5

About 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

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 (PubChem CID 93062018) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID93062018
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name4-[[(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
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(CN3C(=O)[C@@H]4CCCN4C(=O)c4ccccc43)cc2)c(C)c1
InChIInChI=1S/C30H31N3O3/c1-19-10-15-24(20(2)17-19)21(3)31-28(34)23-13-11-22(12-14-23)18-33-26-8-5-4-7-25(26)29(35)32-16-6-9-27(32)30(33)36/h4-5,7-8,10-15,17,21,27H,6,9,16,18H2,1-3H3,(H,31,34)/t21-,27+/m1/s1
InChIKeyCPOIHAZOQRMWAE-ZBLYBZFDSA-N
XLogP4.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(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-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide
CID 93061603
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
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
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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc([C@@H](C)NC(=O)c2ccc(CN3C(=O)[C@@H]4CCCN4C(=O)c4ccccc43)cc2)c(C)c1.
What is the InChIKey of 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?
The InChIKey is CPOIHAZOQRMWAE-ZBLYBZFDSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-19-10-15-24(20(2)17-19)21(3)31-28(34)23-13-11-22(12-14-23)18-33-26-8-5-4-7-25(26)29(35)32-16-6-9-27(32)30(33)36/h4-5,7-8,10-15,17,21,27H,6,9,16,18H2,1-3H3,(H,31,34)/t21-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.60 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93062018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).