(4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide

C22H26N4O3 — CID 130291360

IUPAC(4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide
SMILESC=C(/C(=C\C(C#N)=C/C)OC)[C@@H]1C(C(N)=O)=C(C)Nc2c(C)cnc(OCC)c21
InChIInChI=1S/C22H26N4O3/c1-7-15(10-23)9-16(28-6)13(4)17-18(21(24)27)14(5)26-20-12(3)11-25-22(19(17)20)29-8-2/h7,9,11,17,26H,4,8H2,1-3,5-6H3,(H2,24,27)/b15-7+,16-9+/t17-/m1/s1
InChIKeyWUPRJMHPZJWLHY-YYBBLCMGSA-N
MW394.48 g/mol
LogP3.61
Rot. Bonds7

About (4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide

(4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide (PubChem CID 130291360) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide
PubChem CID130291360
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide
SMILESC=C(/C(=C\C(C#N)=C/C)OC)[C@@H]1C(C(N)=O)=C(C)Nc2c(C)cnc(OCC)c21
InChIInChI=1S/C22H26N4O3/c1-7-15(10-23)9-16(28-6)13(4)17-18(21(24)27)14(5)26-20-12(3)11-25-22(19(17)20)29-8-2/h7,9,11,17,26H,4,8H2,1-3,5-6H3,(H2,24,27)/b15-7+,16-9+/t17-/m1/s1
InChIKeyWUPRJMHPZJWLHY-YYBBLCMGSA-N
XLogP3.61
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide?
The IUPAC name of (4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide (CID 130291360) is (4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide.
What is the SMILES notation for (4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide?
The canonical SMILES for (4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide is C=C(/C(=C\C(C#N)=C/C)OC)[C@@H]1C(C(N)=O)=C(C)Nc2c(C)cnc(OCC)c21.
What is the InChIKey of (4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide?
The InChIKey is WUPRJMHPZJWLHY-YYBBLCMGSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-7-15(10-23)9-16(28-6)13(4)17-18(21(24)27)14(5)26-20-12(3)11-25-22(19(17)20)29-8-2/h7,9,11,17,26H,4,8H2,1-3,5-6H3,(H2,24,27)/b15-7+,16-9+/t17-/m1/s1.
What are the key properties of (4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide?
(4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3E,5E)-5-cyano-3-methoxyhepta-1,3,5-trien-2-yl]-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide is sourced from PubChem (CID 130291360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).