N-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C32H34N4O2 — CID 10142090

IUPACN-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCc1cc(C(=O)N2Cc3ccc(C(=O)N(C)CCN(C)C)n3Cc3ccccc32)ccc1-c1ccccc1
InChIInChI=1S/C32H34N4O2/c1-23-20-25(14-16-28(23)24-10-6-5-7-11-24)31(37)36-22-27-15-17-30(32(38)34(4)19-18-33(2)3)35(27)21-26-12-8-9-13-29(26)36/h5-17,20H,18-19,21-22H2,1-4H3
InChIKeyHEQUUVINLYGXRN-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.31
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

N-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 10142090) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
PubChem CID10142090
Molecular FormulaC32H34N4O2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC NameN-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCc1cc(C(=O)N2Cc3ccc(C(=O)N(C)CCN(C)C)n3Cc3ccccc32)ccc1-c1ccccc1
InChIInChI=1S/C32H34N4O2/c1-23-20-25(14-16-28(23)24-10-6-5-7-11-24)31(37)36-22-27-15-17-30(32(38)34(4)19-18-33(2)3)35(27)21-26-12-8-9-13-29(26)36/h5-17,20H,18-19,21-22H2,1-4H3
InChIKeyHEQUUVINLYGXRN-UHFFFAOYSA-N
XLogP5.31
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 10142090) is N-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is Cc1cc(C(=O)N2Cc3ccc(C(=O)N(C)CCN(C)C)n3Cc3ccccc32)ccc1-c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The InChIKey is HEQUUVINLYGXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-23-20-25(14-16-28(23)24-10-6-5-7-11-24)31(37)36-22-27-15-17-30(32(38)34(4)19-18-33(2)3)35(27)21-26-12-8-9-13-29(26)36/h5-17,20H,18-19,21-22H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
N-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 10142090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).