N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide

C32H30ClN5O4 — CID 155512698

IUPACN-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4ccccc4Cl)nn3)cc2oc1=O
InChIInChI=1S/C32H30ClN5O4/c33-29-9-5-4-8-24(29)19-38-20-26(35-36-38)21-41-27-11-10-23-16-28(32(40)42-30(23)17-27)31(39)34-25-12-14-37(15-13-25)18-22-6-2-1-3-7-22/h1-11,16-17,20,25H,12-15,18-19,21H2,(H,34,39)
InChIKeyBMAFZEZVHNPNJX-UHFFFAOYSA-N
MW584.08 g/mol
LogP5.06
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide

N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide (PubChem CID 155512698) has the molecular formula C32H30ClN5O4 and a molecular weight of 584.08 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
PubChem CID155512698
Molecular FormulaC32H30ClN5O4
Molecular Weight584.08 g/mol
Exact Mass583.20
IUPAC NameN-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4ccccc4Cl)nn3)cc2oc1=O
InChIInChI=1S/C32H30ClN5O4/c33-29-9-5-4-8-24(29)19-38-20-26(35-36-38)21-41-27-11-10-23-16-28(32(40)42-30(23)17-27)31(39)34-25-12-14-37(15-13-25)18-22-6-2-1-3-7-22/h1-11,16-17,20,25H,12-15,18-19,21H2,(H,34,39)
InChIKeyBMAFZEZVHNPNJX-UHFFFAOYSA-N
XLogP5.06
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.08
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide
CID 18121067
2-oxo-7-propan-2-yloxy-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]chromene-3-carboxamide
CID 171911394
N-(1-benzylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 17176526
N-(1-benzylpiperidin-4-yl)-2-(quinolin-2-ylmethoxy)benzamide
CID 19762442
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
N-cycloheptyl-7-methoxy-2-oxochromene-3-carboxamide
CID 100795138
N-(2-chlorophenyl)-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262992
N-(1-benzylpiperidin-4-yl)-3-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzamide
CID 24541999
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
2-(aminomethyl)-N-(1-benzylpiperidin-4-yl)benzamide
CID 110451979
1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole
CID 146164912
2-amino-N-(1-benzylpiperidin-4-yl)pyridine-3-carboxamide
CID 110451976

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide (CID 155512698) is N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4ccccc4Cl)nn3)cc2oc1=O.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The InChIKey is BMAFZEZVHNPNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5O4/c33-29-9-5-4-8-24(29)19-38-20-26(35-36-38)21-41-27-11-10-23-16-28(32(40)42-30(23)17-27)31(39)34-25-12-14-37(15-13-25)18-22-6-2-1-3-7-22/h1-11,16-17,20,25H,12-15,18-19,21H2,(H,34,39).
What are the key properties of N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide has a molecular weight of 584.08 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 155512698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).