ethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate

C27H40N2O4 — CID 145007763

IUPACethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESC.CC.CCCOC(=O)C1=C(C)Nc2c(C)cnc(OCC)c2C1c1ccc(C)cc1OC
InChIInChI=1S/C24H30N2O4.C2H6.CH4/c1-7-11-30-24(27)19-16(5)26-22-15(4)13-25-23(29-8-2)21(22)20(19)17-10-9-14(3)12-18(17)28-6;1-2;/h9-10,12-13,20,26H,7-8,11H2,1-6H3;1-2H3;1H4
InChIKeyJRYJOMTYMSDWSL-UHFFFAOYSA-N
MW456.63 g/mol
LogP6.55
Rot. Bonds7

About ethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate

ethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate (PubChem CID 145007763) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is ethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
PubChem CID145007763
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Nameethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESC.CC.CCCOC(=O)C1=C(C)Nc2c(C)cnc(OCC)c2C1c1ccc(C)cc1OC
InChIInChI=1S/C24H30N2O4.C2H6.CH4/c1-7-11-30-24(27)19-16(5)26-22-15(4)13-25-23(29-8-2)21(22)20(19)17-10-9-14(3)12-18(17)28-6;1-2;/h9-10,12-13,20,26H,7-8,11H2,1-6H3;1-2H3;1H4
InChIKeyJRYJOMTYMSDWSL-UHFFFAOYSA-N
XLogP6.55
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
The IUPAC name of ethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate (CID 145007763) is ethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for ethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for ethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate is C.CC.CCCOC(=O)C1=C(C)Nc2c(C)cnc(OCC)c2C1c1ccc(C)cc1OC.
What is the InChIKey of ethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
The InChIKey is JRYJOMTYMSDWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4.C2H6.CH4/c1-7-11-30-24(27)19-16(5)26-22-15(4)13-25-23(29-8-2)21(22)20(19)17-10-9-14(3)12-18(17)28-6;1-2;/h9-10,12-13,20,26H,7-8,11H2,1-6H3;1-2H3;1H4.
What are the key properties of ethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
ethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate has a molecular weight of 456.63 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;propyl 5-ethoxy-4-(2-methoxy-4-methylphenyl)-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 145007763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).