N,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C29H28N4O4 — CID 10141545

IUPACN,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESO=C(c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3ccccc3)nc1)C2)N(CCO)CCO
InChIInChI=1S/C29H28N4O4/c34-16-14-31(15-17-35)29(37)27-13-11-24-20-33(26-9-5-4-8-23(26)19-32(24)27)28(36)22-10-12-25(30-18-22)21-6-2-1-3-7-21/h1-13,18,34-35H,14-17,19-20H2
InChIKeyGPOLTBZSACQPMK-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.19
Rot. Bonds7

About N,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

N,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 10141545) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
PubChem CID10141545
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC NameN,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESO=C(c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3ccccc3)nc1)C2)N(CCO)CCO
InChIInChI=1S/C29H28N4O4/c34-16-14-31(15-17-35)29(37)27-13-11-24-20-33(26-9-5-4-8-23(26)19-32(24)27)28(36)22-10-12-25(30-18-22)21-6-2-1-3-7-21/h1-13,18,34-35H,14-17,19-20H2
InChIKeyGPOLTBZSACQPMK-UHFFFAOYSA-N
XLogP3.19
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of N,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 10141545) is N,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for N,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for N,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is O=C(c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3ccccc3)nc1)C2)N(CCO)CCO.
What is the InChIKey of N,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The InChIKey is GPOLTBZSACQPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c34-16-14-31(15-17-35)29(37)27-13-11-24-20-33(26-9-5-4-8-23(26)19-32(24)27)28(36)22-10-12-25(30-18-22)21-6-2-1-3-7-21/h1-13,18,34-35H,14-17,19-20H2.
What are the key properties of N,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
N,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-hydroxyethyl)-5-(6-phenylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 10141545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).