2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

C27H33N5O2 — CID 71555355

IUPAC2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CC=CCC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C27H33N5O2/c1-20(2)28-25(33)19-32-27(23-8-7-9-24(18-23)34-3)29-26(30-32)22-12-10-21(11-13-22)14-17-31-15-5-4-6-16-31/h4-5,7-13,18,20H,6,14-17,19H2,1-3H3,(H,28,33)
InChIKeySPJACPVFRMAQDQ-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.95
Rot. Bonds9

About 2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 71555355) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID71555355
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CC=CCC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C27H33N5O2/c1-20(2)28-25(33)19-32-27(23-8-7-9-24(18-23)34-3)29-26(30-32)22-12-10-21(11-13-22)14-17-31-15-5-4-6-16-31/h4-5,7-13,18,20H,6,14-17,19H2,1-3H3,(H,28,33)
InChIKeySPJACPVFRMAQDQ-UHFFFAOYSA-N
XLogP3.95
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 71555355) is 2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4CC=CCC4)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is SPJACPVFRMAQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-20(2)28-25(33)19-32-27(23-8-7-9-24(18-23)34-3)29-26(30-32)22-12-10-21(11-13-22)14-17-31-15-5-4-6-16-31/h4-5,7-13,18,20H,6,14-17,19H2,1-3H3,(H,28,33).
What are the key properties of 2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 459.59 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 71555355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).