3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide

C31H33N4O6- — CID 21141856

IUPAC3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCCOc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OCC)C1c1cccc(N([O-])O)c1
InChIInChI=1S/C31H33N4O6/c1-5-40-25-16-9-7-14-23(25)33-30(36)27-19(3)32-20(4)28(29(27)21-12-11-13-22(18-21)35(38)39)31(37)34-24-15-8-10-17-26(24)41-6-2/h7-18,29,32,38H,5-6H2,1-4H3,(H,33,36)(H,34,37)/q-1
InChIKeyRXKXRAYTCKDIQU-UHFFFAOYSA-N
MW557.63 g/mol
LogP5.69
Rot. Bonds10

About 3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide

3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide (PubChem CID 21141856) has the molecular formula C31H33N4O6- and a molecular weight of 557.63 g/mol. Its IUPAC name is 3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide
PubChem CID21141856
Molecular FormulaC31H33N4O6-
Molecular Weight557.63 g/mol
Exact Mass557.24
IUPAC Name3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCCOc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OCC)C1c1cccc(N([O-])O)c1
InChIInChI=1S/C31H33N4O6/c1-5-40-25-16-9-7-14-23(25)33-30(36)27-19(3)32-20(4)28(29(27)21-12-11-13-22(18-21)35(38)39)31(37)34-24-15-8-10-17-26(24)41-6-2/h7-18,29,32,38H,5-6H2,1-4H3,(H,33,36)(H,34,37)/q-1
InChIKeyRXKXRAYTCKDIQU-UHFFFAOYSA-N
XLogP5.69
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(3-bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 34887737
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CID 989698
(4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989701
N-(2-ethoxyphenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3514232
(4S)-N-(2-ethoxyphenyl)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40567086
N-(2-ethoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5223245
(4R)-4-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1039515
(4R)-N-(2-ethoxyphenyl)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 991610
(4R)-4-(2,6-dichlorophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1325737
N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660072
(4S)-N-(2-ethoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92709934
4-(2,3-dimethoxyphenyl)-N-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3242530

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide?
The IUPAC name of 3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide (CID 21141856) is 3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide.
What is the SMILES notation for 3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide?
The canonical SMILES for 3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide is CCOc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OCC)C1c1cccc(N([O-])O)c1.
What is the InChIKey of 3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide?
The InChIKey is RXKXRAYTCKDIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N4O6/c1-5-40-25-16-9-7-14-23(25)33-30(36)27-19(3)32-20(4)28(29(27)21-12-11-13-22(18-21)35(38)39)31(37)34-24-15-8-10-17-26(24)41-6-2/h7-18,29,32,38H,5-6H2,1-4H3,(H,33,36)(H,34,37)/q-1.
What are the key properties of 3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide?
3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide has a molecular weight of 557.63 g/mol, XLogP of 5.69, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide is sourced from PubChem (CID 21141856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).