methyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate

C33H38N4O4 — CID 10144104

IUPACmethyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(=O)c1ccc(C3CCCCC3)cc1)Cc1ccc(C(=O)N3CCN(C)CC3)n1C2
InChIInChI=1S/C33H38N4O4/c1-34-16-18-35(19-17-34)32(39)29-15-14-28-22-37(30-20-26(33(40)41-2)12-13-27(30)21-36(28)29)31(38)25-10-8-24(9-11-25)23-6-4-3-5-7-23/h8-15,20,23H,3-7,16-19,21-22H2,1-2H3
InChIKeyJMEXRRNVOUETGO-UHFFFAOYSA-N
MW554.69 g/mol
LogP4.92
Rot. Bonds4

About methyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate

methyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate (PubChem CID 10144104) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is methyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate
PubChem CID10144104
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC Namemethyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(=O)c1ccc(C3CCCCC3)cc1)Cc1ccc(C(=O)N3CCN(C)CC3)n1C2
InChIInChI=1S/C33H38N4O4/c1-34-16-18-35(19-17-34)32(39)29-15-14-28-22-37(30-20-26(33(40)41-2)12-13-27(30)21-36(28)29)31(38)25-10-8-24(9-11-25)23-6-4-3-5-7-23/h8-15,20,23H,3-7,16-19,21-22H2,1-2H3
InChIKeyJMEXRRNVOUETGO-UHFFFAOYSA-N
XLogP4.92
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate with MolForge

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Related Compounds

methyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate
CID 18449089
(4-cyclohexylphenyl)-[9-(4-pyridin-2-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
CID 10209752
1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone
CID 10295173
(Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one
CID 10162119
1-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]ethanone
CID 110761379
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
N-(4-cyclohexylphenyl)-4-methylpiperazine-1-carboxamide
CID 166373547
N-tert-butyl-4-(4-cyclohexylbenzoyl)piperazine-1-carboxamide
CID 110812367
(E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione
CID 150928682
(4-cyclohexylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 46562920
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
CID 78884953

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of methyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate (CID 10144104) is methyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for methyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate is COC(=O)c1ccc2c(c1)N(C(=O)c1ccc(C3CCCCC3)cc1)Cc1ccc(C(=O)N3CCN(C)CC3)n1C2.
What is the InChIKey of methyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate?
The InChIKey is JMEXRRNVOUETGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-34-16-18-35(19-17-34)32(39)29-15-14-28-22-37(30-20-26(33(40)41-2)12-13-27(30)21-36(28)29)31(38)25-10-8-24(9-11-25)23-6-4-3-5-7-23/h8-15,20,23H,3-7,16-19,21-22H2,1-2H3.
What are the key properties of methyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate?
methyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate has a molecular weight of 554.69 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 10144104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).