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

C23H29N5O3 — CID 51938596

IUPAC(2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)c1)[C@@H]1CCCO1
InChIInChI=1S/C23H29N5O3/c29-22(19-10-6-14-31-19)24-17-8-4-7-16(15-17)23(30)27-13-5-9-18(27)21-26-25-20-11-2-1-3-12-28(20)21/h4,7-8,15,18-19H,1-3,5-6,9-14H2,(H,24,29)/t18-,19+/m1/s1
InChIKeyOTSRLOHUYCTWLL-MOPGFXCFSA-N
MW423.52 g/mol
LogP3.10
Rot. Bonds4

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

(2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide (PubChem CID 51938596) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is (2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
PubChem CID51938596
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name(2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)c1)[C@@H]1CCCO1
InChIInChI=1S/C23H29N5O3/c29-22(19-10-6-14-31-19)24-17-8-4-7-16(15-17)23(30)27-13-5-9-18(27)21-26-25-20-11-2-1-3-12-28(20)21/h4,7-8,15,18-19H,1-3,5-6,9-14H2,(H,24,29)/t18-,19+/m1/s1
InChIKeyOTSRLOHUYCTWLL-MOPGFXCFSA-N
XLogP3.10
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-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

(2S)-N-[3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 51938598
(2R)-N-[3-[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 99808923
N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 134002018
(2R)-N-[3-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 94637367
(3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 119874115
(2R)-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 33080992
[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 51938502
(2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide
CID 41037295
(2,3-dimethylquinoxalin-6-yl)-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 51938561
N-[3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119651940
1-methyl-4-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 94098635
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide (CID 51938596) is (2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide is O=C(Nc1cccc(C(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)c1)[C@@H]1CCCO1.
What is the InChIKey of (2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide?
The InChIKey is OTSRLOHUYCTWLL-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H29N5O3/c29-22(19-10-6-14-31-19)24-17-8-4-7-16(15-17)23(30)27-13-5-9-18(27)21-26-25-20-11-2-1-3-12-28(20)21/h4,7-8,15,18-19H,1-3,5-6,9-14H2,(H,24,29)/t18-,19+/m1/s1.
What are the key properties of (2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide?
(2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 51938596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).