N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide

C27H29N5O4 — CID 122220141

IUPACN-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3cn(CCc4ccccc4)nn3)c(=O)oc12
InChIInChI=1S/C27H29N5O4/c1-18-24(35-21-11-13-31(2)14-12-21)9-8-20-16-22(27(34)36-25(18)20)28-26(33)23-17-32(30-29-23)15-10-19-6-4-3-5-7-19/h3-9,16-17,21H,10-15H2,1-2H3,(H,28,33)
InChIKeyHDGXKYDJAASYGY-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.66
Rot. Bonds7

About N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide

N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide (PubChem CID 122220141) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide
PubChem CID122220141
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC NameN-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3cn(CCc4ccccc4)nn3)c(=O)oc12
InChIInChI=1S/C27H29N5O4/c1-18-24(35-21-11-13-31(2)14-12-21)9-8-20-16-22(27(34)36-25(18)20)28-26(33)23-17-32(30-29-23)15-10-19-6-4-3-5-7-19/h3-9,16-17,21H,10-15H2,1-2H3,(H,28,33)
InChIKeyHDGXKYDJAASYGY-UHFFFAOYSA-N
XLogP3.66
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide?
The IUPAC name of N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide (CID 122220141) is N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide is Cc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3cn(CCc4ccccc4)nn3)c(=O)oc12.
What is the InChIKey of N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide?
The InChIKey is HDGXKYDJAASYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-18-24(35-21-11-13-31(2)14-12-21)9-8-20-16-22(27(34)36-25(18)20)28-26(33)23-17-32(30-29-23)15-10-19-6-4-3-5-7-19/h3-9,16-17,21H,10-15H2,1-2H3,(H,28,33).
What are the key properties of N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide?
N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-1-(2-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 122220141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).