8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide

C22H26N4O — CID 123312853

IUPAC8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
SMILESO=C(NCCN1CCCC1)C1=NCCCc2ccc(-c3cccnc3)cc21
InChIInChI=1S/C22H26N4O/c27-22(25-11-14-26-12-1-2-13-26)21-20-15-18(19-6-3-9-23-16-19)8-7-17(20)5-4-10-24-21/h3,6-9,15-16H,1-2,4-5,10-14H2,(H,25,27)
InChIKeyAURYKAWOWVCESJ-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.70
Rot. Bonds5

About 8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide

8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide (PubChem CID 123312853) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide.

Molecular Properties

Compound Name8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
PubChem CID123312853
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
SMILESO=C(NCCN1CCCC1)C1=NCCCc2ccc(-c3cccnc3)cc21
InChIInChI=1S/C22H26N4O/c27-22(25-11-14-26-12-1-2-13-26)21-20-15-18(19-6-3-9-23-16-19)8-7-17(20)5-4-10-24-21/h3,6-9,15-16H,1-2,4-5,10-14H2,(H,25,27)
InChIKeyAURYKAWOWVCESJ-UHFFFAOYSA-N
XLogP2.70
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-pyridin-3-yl-1-(2-pyrrolidin-1-ylethylcarbamoyl)indazole-3-carboxylic acid
CID 174835132
N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 123622589
N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 144555379
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 6625714
tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate
CID 163983538
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11361652
N-(oxolan-3-ylmethyl)-3-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulene-5-carboxamide
CID 123777619
4-(3-methoxy-4-pyridinyl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 163310129
2,6-difluoro-N-(14-pyridin-3-yl-3,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)benzamide
CID 59738062
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-3-carboxamide
CID 81225983
2-pyridin-4-yl-1-(13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164789
7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide
CID 134460546

Frequently Asked Questions

What is the IUPAC name of 8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide?
The IUPAC name of 8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide (CID 123312853) is 8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide.
What is the SMILES notation for 8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide?
The canonical SMILES for 8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide is O=C(NCCN1CCCC1)C1=NCCCc2ccc(-c3cccnc3)cc21.
What is the InChIKey of 8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide?
The InChIKey is AURYKAWOWVCESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c27-22(25-11-14-26-12-1-2-13-26)21-20-15-18(19-6-3-9-23-16-19)8-7-17(20)5-4-10-24-21/h3,6-9,15-16H,1-2,4-5,10-14H2,(H,25,27).
What are the key properties of 8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide?
8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide has a molecular weight of 362.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide is sourced from PubChem (CID 123312853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).