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

C30H32N4O3 — CID 93062041

IUPAC4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[2-[benzyl(methyl)amino]ethyl]benzamide
SMILESCN(CCNC(=O)c1ccc(CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc1)Cc1ccccc1
InChIInChI=1S/C30H32N4O3/c1-32(20-22-8-3-2-4-9-22)19-17-31-28(35)24-15-13-23(14-16-24)21-34-26-11-6-5-10-25(26)29(36)33-18-7-12-27(33)30(34)37/h2-6,8-11,13-16,27H,7,12,17-21H2,1H3,(H,31,35)/t27-/m0/s1
InChIKeyWXFQRBGMRJUAJY-MHZLTWQESA-N
MW496.61 g/mol
LogP3.70
Rot. Bonds8

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

4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[2-[benzyl(methyl)amino]ethyl]benzamide (PubChem CID 93062041) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 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-[2-[benzyl(methyl)amino]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-[2-[benzyl(methyl)amino]ethyl]benzamide
PubChem CID93062041
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[2-[benzyl(methyl)amino]ethyl]benzamide
SMILESCN(CCNC(=O)c1ccc(CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc1)Cc1ccccc1
InChIInChI=1S/C30H32N4O3/c1-32(20-22-8-3-2-4-9-22)19-17-31-28(35)24-15-13-23(14-16-24)21-34-26-11-6-5-10-25(26)29(36)33-18-7-12-27(33)30(34)37/h2-6,8-11,13-16,27H,7,12,17-21H2,1H3,(H,31,35)/t27-/m0/s1
InChIKeyWXFQRBGMRJUAJY-MHZLTWQESA-N
XLogP3.70
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 53031548
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-(3-piperidin-1-ylpropyl)benzamide
CID 93062036
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 93061561
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53031527
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
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide
CID 93061790
N-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 53011384
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-[2-[benzyl(methyl)amino]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-[2-[benzyl(methyl)amino]ethyl]benzamide (CID 93062041) is 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[2-[benzyl(methyl)amino]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-[2-[benzyl(methyl)amino]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-[2-[benzyl(methyl)amino]ethyl]benzamide is CN(CCNC(=O)c1ccc(CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc1)Cc1ccccc1.
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-[2-[benzyl(methyl)amino]ethyl]benzamide?
The InChIKey is WXFQRBGMRJUAJY-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32N4O3/c1-32(20-22-8-3-2-4-9-22)19-17-31-28(35)24-15-13-23(14-16-24)21-34-26-11-6-5-10-25(26)29(36)33-18-7-12-27(33)30(34)37/h2-6,8-11,13-16,27H,7,12,17-21H2,1H3,(H,31,35)/t27-/m0/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-[2-[benzyl(methyl)amino]ethyl]benzamide?
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[2-[benzyl(methyl)amino]ethyl]benzamide has a molecular weight of 496.61 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-[2-[benzyl(methyl)amino]ethyl]benzamide is sourced from PubChem (CID 93062041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).