N-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide

C25H25N5O3 — CID 162656941

IUPACN-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide
SMILESCc1ccc(-c2cn(CCN3CCCC3)nn2)c(NC(=O)c2cc(=O)c3ccccc3o2)c1
InChIInChI=1S/C25H25N5O3/c1-17-8-9-18(21-16-30(28-27-21)13-12-29-10-4-5-11-29)20(14-17)26-25(32)24-15-22(31)19-6-2-3-7-23(19)33-24/h2-3,6-9,14-16H,4-5,10-13H2,1H3,(H,26,32)
InChIKeySARNNVTUWBERKH-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.71
Rot. Bonds6

About N-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide

N-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide (PubChem CID 162656941) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide
PubChem CID162656941
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC NameN-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide
SMILESCc1ccc(-c2cn(CCN3CCCC3)nn2)c(NC(=O)c2cc(=O)c3ccccc3o2)c1
InChIInChI=1S/C25H25N5O3/c1-17-8-9-18(21-16-30(28-27-21)13-12-29-10-4-5-11-29)20(14-17)26-25(32)24-15-22(31)19-6-2-3-7-23(19)33-24/h2-3,6-9,14-16H,4-5,10-13H2,1H3,(H,26,32)
InChIKeySARNNVTUWBERKH-UHFFFAOYSA-N
XLogP3.71
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide (CID 162656941) is N-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide is Cc1ccc(-c2cn(CCN3CCCC3)nn2)c(NC(=O)c2cc(=O)c3ccccc3o2)c1.
What is the InChIKey of N-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide?
The InChIKey is SARNNVTUWBERKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-17-8-9-18(21-16-30(28-27-21)13-12-29-10-4-5-11-29)20(14-17)26-25(32)24-15-22(31)19-6-2-3-7-23(19)33-24/h2-3,6-9,14-16H,4-5,10-13H2,1H3,(H,26,32).
What are the key properties of N-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide?
N-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 162656941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).