[6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid

C25H26ClN3O7 — CID 21091367

IUPAC[6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid
SMILESCOC(Cn1cc(NC(=O)O)c(=O)c(OCc2ccccc2)c1C(=O)NCc1cccc(Cl)c1)OC
InChIInChI=1S/C25H26ClN3O7/c1-34-20(35-2)14-29-13-19(28-25(32)33)22(30)23(36-15-16-7-4-3-5-8-16)21(29)24(31)27-12-17-9-6-10-18(26)11-17/h3-11,13,20,28H,12,14-15H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyBHZDIHPENJYRHL-UHFFFAOYSA-N
MW515.95 g/mol
LogP3.72
Rot. Bonds11

About [6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid

[6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid (PubChem CID 21091367) has the molecular formula C25H26ClN3O7 and a molecular weight of 515.95 g/mol. Its IUPAC name is [6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid
PubChem CID21091367
Molecular FormulaC25H26ClN3O7
Molecular Weight515.95 g/mol
Exact Mass515.15
IUPAC Name[6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid
SMILESCOC(Cn1cc(NC(=O)O)c(=O)c(OCc2ccccc2)c1C(=O)NCc1cccc(Cl)c1)OC
InChIInChI=1S/C25H26ClN3O7/c1-34-20(35-2)14-29-13-19(28-25(32)33)22(30)23(36-15-16-7-4-3-5-8-16)21(29)24(31)27-12-17-9-6-10-18(26)11-17/h3-11,13,20,28H,12,14-15H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyBHZDIHPENJYRHL-UHFFFAOYSA-N
XLogP3.72
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(3-chlorophenyl)methyl]-1-(2,2-dimethoxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide;N-[(3-chlorophenyl)methyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenyl-3-phenylmethoxypyridine-2-carboxamide;2-[(3-chlorophenyl)methyl]-9-hydroxy-7-phenylpyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
CID 160512093
1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid
CID 134830452
5-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethoxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide;7-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethoxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide;hydrochloride
CID 159083349
5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide
CID 71082222
N-[(3-chlorophenyl)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 45490762
N-[(3-chlorophenyl)methyl]-4-(methoxymethyl)benzamide
CID 51176578
N-(3-chlorophenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 9243538
N-[(3-chlorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 2681202
N-[(3-chlorophenyl)methyl]-3-methyl-4-oxoquinazoline-2-carboxamide
CID 39335309
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717
methyl 2-[(3-chlorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylate
CID 23077483

Frequently Asked Questions

What is the IUPAC name of [6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid?
The IUPAC name of [6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid (CID 21091367) is [6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid.
What is the SMILES notation for [6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid?
The canonical SMILES for [6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid is COC(Cn1cc(NC(=O)O)c(=O)c(OCc2ccccc2)c1C(=O)NCc1cccc(Cl)c1)OC.
What is the InChIKey of [6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid?
The InChIKey is BHZDIHPENJYRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O7/c1-34-20(35-2)14-29-13-19(28-25(32)33)22(30)23(36-15-16-7-4-3-5-8-16)21(29)24(31)27-12-17-9-6-10-18(26)11-17/h3-11,13,20,28H,12,14-15H2,1-2H3,(H,27,31)(H,32,33).
What are the key properties of [6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid?
[6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid has a molecular weight of 515.95 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid is sourced from PubChem (CID 21091367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).