2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid

C23H21N3O2 — CID 110169092

IUPAC2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1NCCCN1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C23H21N3O2/c27-23(28)19-9-5-14-24-22(19)25-15-6-16-26-20-10-3-1-7-17(20)12-13-18-8-2-4-11-21(18)26/h1-5,7-14H,6,15-16H2,(H,24,25)(H,27,28)
InChIKeyCJUUQLAWTLOTNE-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.90
Rot. Bonds6

About 2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid

2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid (PubChem CID 110169092) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid
PubChem CID110169092
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1NCCCN1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C23H21N3O2/c27-23(28)19-9-5-14-24-22(19)25-15-6-16-26-20-10-3-1-7-17(20)12-13-18-8-2-4-11-21(18)26/h1-5,7-14H,6,15-16H2,(H,24,25)(H,27,28)
InChIKeyCJUUQLAWTLOTNE-UHFFFAOYSA-N
XLogP4.90
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylpropylamino)pyridine-3-carboxylic acid
CID 60654935
2-(hexylamino)pyridine-3-carboxylic acid
CID 14222051
2-[2-(methanesulfonamido)ethylamino]pyridine-3-carboxylic acid
CID 43420764
2-(3-butoxypropylamino)pyridine-3-carboxylic acid
CID 82341813
4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330580
2-(2-oxopropylamino)pyridine-3-carboxylic acid
CID 89326661
2-(2-cyclopentylethylamino)pyridine-3-carboxylic acid
CID 60731921
2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridine-3-carboxylic acid
CID 79351085
N,N-diethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride
CID 21473401
2-(4-aminobutylamino)pyridine-3-carboxamide
CID 54122437
2-(butylamino)pyridine-3-carboxamide
CID 29031037
2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]pyridine-3-carboxylic acid
CID 106400809

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid (CID 110169092) is 2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid is O=C(O)c1cccnc1NCCCN1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of 2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid?
The InChIKey is CJUUQLAWTLOTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c27-23(28)19-9-5-14-24-22(19)25-15-6-16-26-20-10-3-1-7-17(20)12-13-18-8-2-4-11-21(18)26/h1-5,7-14H,6,15-16H2,(H,24,25)(H,27,28).
What are the key properties of 2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid?
2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 110169092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).