(3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

C19H26N4O3 — CID 97275885

IUPAC(3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)C1(NC(=O)[C@H]2CC(=O)N(Cc3cccnc3)C2)CCCCCC1
InChIInChI=1S/C19H26N4O3/c20-18(26)19(7-3-1-2-4-8-19)22-17(25)15-10-16(24)23(13-15)12-14-6-5-9-21-11-14/h5-6,9,11,15H,1-4,7-8,10,12-13H2,(H2,20,26)(H,22,25)/t15-/m0/s1
InChIKeyQVJULPDJJQLZOR-HNNXBMFYSA-N
MW358.44 g/mol
LogP1.12
Rot. Bonds5

About (3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

(3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 97275885) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID97275885
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)C1(NC(=O)[C@H]2CC(=O)N(Cc3cccnc3)C2)CCCCCC1
InChIInChI=1S/C19H26N4O3/c20-18(26)19(7-3-1-2-4-8-19)22-17(25)15-10-16(24)23(13-15)12-14-6-5-9-21-11-14/h5-6,9,11,15H,1-4,7-8,10,12-13H2,(H2,20,26)(H,22,25)/t15-/m0/s1
InChIKeyQVJULPDJJQLZOR-HNNXBMFYSA-N
XLogP1.12
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97196138
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124700427
1-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124700078
(3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97280398
N-(oxan-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72863497
N-(4-tert-butylphenyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 113184031
N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72886612
(3S)-5-oxo-N-(2-pyrazol-1-ylethyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 28786699
N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 74237202
(3S)-5-oxo-1-(pyridin-3-ylmethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrrolidine-3-carboxamide
CID 95199237
(3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrrolidine-3-carboxamide
CID 95199236

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 97275885) is (3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is NC(=O)C1(NC(=O)[C@H]2CC(=O)N(Cc3cccnc3)C2)CCCCCC1.
What is the InChIKey of (3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is QVJULPDJJQLZOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N4O3/c20-18(26)19(7-3-1-2-4-8-19)22-17(25)15-10-16(24)23(13-15)12-14-6-5-9-21-11-14/h5-6,9,11,15H,1-4,7-8,10,12-13H2,(H2,20,26)(H,22,25)/t15-/m0/s1.
What are the key properties of (3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
(3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97275885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).