(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide

C21H21N5O4 — CID 172866470

IUPAC(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide
SMILESCCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2N=O
InChIInChI=1S/C21H21N5O4/c1-5-30-21-18-17(14-7-6-13(9-22)8-15(14)29-4)16(20(23)27)12(3)26(25-28)19(18)11(2)10-24-21/h6-8,10,17H,5H2,1-4H3,(H2,23,27)/t17-/m1/s1
InChIKeyUHJMZMZTYHZJFJ-QGZVFWFLSA-N
MW407.43 g/mol
LogP3.06
Rot. Bonds6

About (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide

(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide (PubChem CID 172866470) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide
PubChem CID172866470
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide
SMILESCCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2N=O
InChIInChI=1S/C21H21N5O4/c1-5-30-21-18-17(14-7-6-13(9-22)8-15(14)29-4)16(20(23)27)12(3)26(25-28)19(18)11(2)10-24-21/h6-8,10,17H,5H2,1-4H3,(H2,23,27)/t17-/m1/s1
InChIKeyUHJMZMZTYHZJFJ-QGZVFWFLSA-N
XLogP3.06
TPSA130.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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
(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
4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
CID 169436770
(2,5-dioxopyrrolidin-1-yl) 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 177026815
4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-N,N-bis(trimethylsilyl)-1,4-dihydro-1,6-naphthyridine-3-carboxamide
CID 140801148
(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
(4R)-4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-[(1-methylcyclopropyl)methoxy]-1,4-dihydro-1,6-naphthyridine-3-carboxamide
CID 156577422
2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 176870998
(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)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide?
The IUPAC name of (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide (CID 172866470) is (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide.
What is the SMILES notation for (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide?
The canonical SMILES for (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide is CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2N=O.
What is the InChIKey of (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide?
The InChIKey is UHJMZMZTYHZJFJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-5-30-21-18-17(14-7-6-13(9-22)8-15(14)29-4)16(20(23)27)12(3)26(25-28)19(18)11(2)10-24-21/h6-8,10,17H,5H2,1-4H3,(H2,23,27)/t17-/m1/s1.
What are the key properties of (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide?
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide is sourced from PubChem (CID 172866470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).