(3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide

C26H29N5O2 — CID 40917466

IUPAC(3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide
SMILESC[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)CC1=O
InChIInChI=1S/C26H29N5O2/c1-18(19-9-4-2-5-10-19)31-17-21(16-24(31)32)26(33)27-22-12-8-11-20(15-22)25-29-28-23-13-6-3-7-14-30(23)25/h2,4-5,8-12,15,18,21H,3,6-7,13-14,16-17H2,1H3,(H,27,33)/t18-,21-/m1/s1
InChIKeyXULWRSHGLPYTCA-WIYYLYMNSA-N
MW443.55 g/mol
LogP4.22
Rot. Bonds5

About (3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide

(3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 40917466) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide
PubChem CID40917466
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name(3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide
SMILESC[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)CC1=O
InChIInChI=1S/C26H29N5O2/c1-18(19-9-4-2-5-10-19)31-17-21(16-24(31)32)26(33)27-22-12-8-11-20(15-22)25-29-28-23-13-6-3-7-14-30(23)25/h2,4-5,8-12,15,18,21H,3,6-7,13-14,16-17H2,1H3,(H,27,33)/t18-,21-/m1/s1
InChIKeyXULWRSHGLPYTCA-WIYYLYMNSA-N
XLogP4.22
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-(3-methylphenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004758
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140
1-[(2-chlorophenyl)methyl]-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 17417471
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
2-(diethylamino)-2-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 56538244
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119266725
(2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 9344246
(2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone
CID 25384050
2-phenyl-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 43000126
N-[1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
CID 18273350
(3R)-N-(4-acetamidophenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004802

Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide (CID 40917466) is (3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide is C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)CC1=O.
What is the InChIKey of (3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is XULWRSHGLPYTCA-WIYYLYMNSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-18(19-9-4-2-5-10-19)31-17-21(16-24(31)32)26(33)27-22-12-8-11-20(15-22)25-29-28-23-13-6-3-7-14-30(23)25/h2,4-5,8-12,15,18,21H,3,6-7,13-14,16-17H2,1H3,(H,27,33)/t18-,21-/m1/s1.
What are the key properties of (3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide?
(3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 40917466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).