(3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide

C23H33N7O2 — CID 98800843

IUPAC(3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NC[C@@H]1CCCN(c2nccn3cnnc23)C1)[C@H]1CC(=O)N(C2CCCCCC2)C1
InChIInChI=1S/C23H33N7O2/c31-20-12-18(15-30(20)19-7-3-1-2-4-8-19)23(32)25-13-17-6-5-10-28(14-17)21-22-27-26-16-29(22)11-9-24-21/h9,11,16-19H,1-8,10,12-15H2,(H,25,32)/t17-,18-/m0/s1
InChIKeyTYVAOICRLUMXNW-ROUUACIJSA-N
MW439.56 g/mol
LogP2.03
Rot. Bonds5

About (3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide

(3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide (PubChem CID 98800843) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide
PubChem CID98800843
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name(3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NC[C@@H]1CCCN(c2nccn3cnnc23)C1)[C@H]1CC(=O)N(C2CCCCCC2)C1
InChIInChI=1S/C23H33N7O2/c31-20-12-18(15-30(20)19-7-3-1-2-4-8-19)23(32)25-13-17-6-5-10-28(14-17)21-22-27-26-16-29(22)11-9-24-21/h9,11,16-19H,1-8,10,12-15H2,(H,25,32)/t17-,18-/m0/s1
InChIKeyTYVAOICRLUMXNW-ROUUACIJSA-N
XLogP2.03
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

1-cyclohexyl-N-(cyclopentylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 110627517
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide
CID 166409235
1-cyclopentyl-N-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 47021846
3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide
CID 155950649
1-cyclopropyl-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 119934052
1-cyclopropyl-N-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 47022144
(3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 98798412
N-[2-(cycloheptylamino)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 119619473
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 146151378
4-methyl-N'-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]piperidine-1-carboximidamide
CID 119933987
1-cyclohexyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 17257395
(3R)-1-cyclopentyl-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 94125463

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide (CID 98800843) is (3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide is O=C(NC[C@@H]1CCCN(c2nccn3cnnc23)C1)[C@H]1CC(=O)N(C2CCCCCC2)C1.
What is the InChIKey of (3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is TYVAOICRLUMXNW-ROUUACIJSA-N. The full InChI is InChI=1S/C23H33N7O2/c31-20-12-18(15-30(20)19-7-3-1-2-4-8-19)23(32)25-13-17-6-5-10-28(14-17)21-22-27-26-16-29(22)11-9-24-21/h9,11,16-19H,1-8,10,12-15H2,(H,25,32)/t17-,18-/m0/s1.
What are the key properties of (3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide?
(3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 98800843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).