(4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide

C21H24N4O4 — CID 177026827

IUPAC(4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide
SMILESCCOc1ncc(C)c2c1[C@H](c1ccc(/C=N\O)cc1OC)C(C(N)=O)=C(C)N2
InChIInChI=1S/C21H24N4O4/c1-5-29-21-18-17(14-7-6-13(10-24-27)8-15(14)28-4)16(20(22)26)12(3)25-19(18)11(2)9-23-21/h6-10,17,25,27H,5H2,1-4H3,(H2,22,26)/b24-10-/t17-/m1/s1
InChIKeyBWPFAUIZQCKXPU-CIMGSBJISA-N
MW396.45 g/mol
LogP2.92
Rot. Bonds6

About (4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide

(4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide (PubChem CID 177026827) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is (4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide
PubChem CID177026827
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name(4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide
SMILESCCOc1ncc(C)c2c1[C@H](c1ccc(/C=N\O)cc1OC)C(C(N)=O)=C(C)N2
InChIInChI=1S/C21H24N4O4/c1-5-29-21-18-17(14-7-6-13(10-24-27)8-15(14)28-4)16(20(22)26)12(3)25-19(18)11(2)9-23-21/h6-10,17,25,27H,5H2,1-4H3,(H2,22,26)/b24-10-/t17-/m1/s1
InChIKeyBWPFAUIZQCKXPU-CIMGSBJISA-N
XLogP2.92
TPSA119.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;ethane
CID 177026828
4-(4-carboxy-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
CID 175675514
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;propanoic acid
CID 172970369
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 172970343
ethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 145007763
(4S)-5-ethoxy-4-(2-methoxyphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
CID 169246676
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;(4R)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;(4R)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;methane
CID 158231046
4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-N,N-bis(trimethylsilyl)-1,4-dihydro-1,6-naphthyridine-3-carboxamide
CID 140801148
(4R)-4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[(1-methylcyclopropyl)methoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide
CID 156577422
(4R)-5-[(1-cyanocyclopropyl)methoxy]-4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide
CID 156577502
4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[2-(trifluoromethylsulfanyl)ethoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide
CID 172509000
4-(4-cyano-2-methoxyphenyl)-5-(cyclopenta-1,3-dien-1-ylmethoxy)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide
CID 161051763

Frequently Asked Questions

What is the IUPAC name of (4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide?
The IUPAC name of (4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide (CID 177026827) is (4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide.
What is the SMILES notation for (4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide?
The canonical SMILES for (4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide is CCOc1ncc(C)c2c1[C@H](c1ccc(/C=N\O)cc1OC)C(C(N)=O)=C(C)N2.
What is the InChIKey of (4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide?
The InChIKey is BWPFAUIZQCKXPU-CIMGSBJISA-N. The full InChI is InChI=1S/C21H24N4O4/c1-5-29-21-18-17(14-7-6-13(10-24-27)8-15(14)28-4)16(20(22)26)12(3)25-19(18)11(2)9-23-21/h6-10,17,25,27H,5H2,1-4H3,(H2,22,26)/b24-10-/t17-/m1/s1.
What are the key properties of (4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide?
(4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-ethoxy-4-[4-[(Z)-hydroxyiminomethyl]-2-methoxyphenyl]-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide is sourced from PubChem (CID 177026827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).