5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid

C29H21N3O3 — CID 139999012

IUPAC5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid
SMILESO=C(O)c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3cccc4ccccc34)nc1)C2
InChIInChI=1S/C29H21N3O3/c33-28(20-12-14-25(30-16-20)24-10-5-8-19-6-1-3-9-23(19)24)32-18-22-13-15-27(29(34)35)31(22)17-21-7-2-4-11-26(21)32/h1-16H,17-18H2,(H,34,35)
InChIKeyPYVNAXCLHGLBJC-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.61
Rot. Bonds3

About 5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid

5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid (PubChem CID 139999012) has the molecular formula C29H21N3O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid.

Molecular Properties

Compound Name5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid
PubChem CID139999012
Molecular FormulaC29H21N3O3
Molecular Weight459.51 g/mol
Exact Mass459.16
IUPAC Name5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid
SMILESO=C(O)c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3cccc4ccccc34)nc1)C2
InChIInChI=1S/C29H21N3O3/c33-28(20-12-14-25(30-16-20)24-10-5-8-19-6-1-3-9-23(19)24)32-18-22-13-15-27(29(34)35)31(22)17-21-7-2-4-11-26(21)32/h1-16H,17-18H2,(H,34,35)
InChIKeyPYVNAXCLHGLBJC-UHFFFAOYSA-N
XLogP5.61
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid?
The IUPAC name of 5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid (CID 139999012) is 5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid.
What is the SMILES notation for 5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid?
The canonical SMILES for 5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid is O=C(O)c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3cccc4ccccc34)nc1)C2.
What is the InChIKey of 5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid?
The InChIKey is PYVNAXCLHGLBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O3/c33-28(20-12-14-25(30-16-20)24-10-5-8-19-6-1-3-9-23(19)24)32-18-22-13-15-27(29(34)35)31(22)17-21-7-2-4-11-26(21)32/h1-16H,17-18H2,(H,34,35).
What are the key properties of 5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid?
5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid has a molecular weight of 459.51 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid is sourced from PubChem (CID 139999012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).