(1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide

C18H30N6O3 — CID 163318940

IUPAC(1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide
SMILESCn1cnnc1CCNC(=O)[C@@H]1C[C@@H](O)[C@H](NC(=O)CN2CCCCC2)C1
InChIInChI=1S/C18H30N6O3/c1-23-12-20-22-16(23)5-6-19-18(27)13-9-14(15(25)10-13)21-17(26)11-24-7-3-2-4-8-24/h12-15,25H,2-11H2,1H3,(H,19,27)(H,21,26)/t13-,14+,15+/m0/s1
InChIKeyZKBRHLOPAZXCDP-RRFJBIMHSA-N
MW378.48 g/mol
LogP-0.78
Rot. Bonds7

About (1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide

(1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide (PubChem CID 163318940) has the molecular formula C18H30N6O3 and a molecular weight of 378.48 g/mol. Its IUPAC name is (1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide
PubChem CID163318940
Molecular FormulaC18H30N6O3
Molecular Weight378.48 g/mol
Exact Mass378.24
IUPAC Name(1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide
SMILESCn1cnnc1CCNC(=O)[C@@H]1C[C@@H](O)[C@H](NC(=O)CN2CCCCC2)C1
InChIInChI=1S/C18H30N6O3/c1-23-12-20-22-16(23)5-6-19-18(27)13-9-14(15(25)10-13)21-17(26)11-24-7-3-2-4-8-24/h12-15,25H,2-11H2,1H3,(H,19,27)(H,21,26)/t13-,14+,15+/m0/s1
InChIKeyZKBRHLOPAZXCDP-RRFJBIMHSA-N
XLogP-0.78
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide (CID 163318940) is (1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide is Cn1cnnc1CCNC(=O)[C@@H]1C[C@@H](O)[C@H](NC(=O)CN2CCCCC2)C1.
What is the InChIKey of (1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide?
The InChIKey is ZKBRHLOPAZXCDP-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-23-12-20-22-16(23)5-6-19-18(27)13-9-14(15(25)10-13)21-17(26)11-24-7-3-2-4-8-24/h12-15,25H,2-11H2,1H3,(H,19,27)(H,21,26)/t13-,14+,15+/m0/s1.
What are the key properties of (1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide?
(1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide has a molecular weight of 378.48 g/mol, XLogP of -0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[(2-piperidin-1-ylacetyl)amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 163318940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).