3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide

C30H31N3O4 — CID 53031573

IUPAC3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide
SMILESCCC(NC(=O)c1cccc(CN2C(=O)C3CCCN3C(=O)c3ccccc32)c1)c1ccc(OC)cc1
InChIInChI=1S/C30H31N3O4/c1-3-25(21-13-15-23(37-2)16-14-21)31-28(34)22-9-6-8-20(18-22)19-33-26-11-5-4-10-24(26)29(35)32-17-7-12-27(32)30(33)36/h4-6,8-11,13-16,18,25,27H,3,7,12,17,19H2,1-2H3,(H,31,34)
InChIKeyHMVOOADUTJEFLZ-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.73
Rot. Bonds7

About 3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide

3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide (PubChem CID 53031573) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide.

Molecular Properties

Compound Name3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide
PubChem CID53031573
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide
SMILESCCC(NC(=O)c1cccc(CN2C(=O)C3CCCN3C(=O)c3ccccc32)c1)c1ccc(OC)cc1
InChIInChI=1S/C30H31N3O4/c1-3-25(21-13-15-23(37-2)16-14-21)31-28(34)22-9-6-8-20(18-22)19-33-26-11-5-4-10-24(26)29(35)32-17-7-12-27(32)30(33)36/h4-6,8-11,13-16,18,25,27H,3,7,12,17,19H2,1-2H3,(H,31,34)
InChIKeyHMVOOADUTJEFLZ-UHFFFAOYSA-N
XLogP4.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]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-[(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
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 93061748
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
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
N-[(2,4-dimethoxyphenyl)methyl]-3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 53031555
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide
CID 93061790
(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16676400
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopentylbenzamide
CID 93061744
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(4-ethylphenyl)methyl]benzamide
CID 93062171
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 50829901
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 93062120

Frequently Asked Questions

What is the IUPAC name of 3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide?
The IUPAC name of 3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide (CID 53031573) is 3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide.
What is the SMILES notation for 3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide?
The canonical SMILES for 3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide is CCC(NC(=O)c1cccc(CN2C(=O)C3CCCN3C(=O)c3ccccc32)c1)c1ccc(OC)cc1.
What is the InChIKey of 3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide?
The InChIKey is HMVOOADUTJEFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-3-25(21-13-15-23(37-2)16-14-21)31-28(34)22-9-6-8-20(18-22)19-33-26-11-5-4-10-24(26)29(35)32-17-7-12-27(32)30(33)36/h4-6,8-11,13-16,18,25,27H,3,7,12,17,19H2,1-2H3,(H,31,34).
What are the key properties of 3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide?
3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide has a molecular weight of 497.60 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide is sourced from PubChem (CID 53031573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).