(7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one

C28H30N4O2 — CID 155347629

IUPAC(7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one
SMILESCCO[C@@]1(C)C=Cc2cc(-c3ccc(N)c(/C=N/C)c3)c(=O)n(-c3ccc(C4CC4)cc3)c2N1
InChIInChI=1S/C28H30N4O2/c1-4-34-28(2)14-13-21-16-24(20-9-12-25(29)22(15-20)17-30-3)27(33)32(26(21)31-28)23-10-7-19(8-11-23)18-5-6-18/h7-18,31H,4-6,29H2,1-3H3/b30-17+/t28-/m0/s1
InChIKeyMPUZCIBGOVQYMO-VARWUXGOSA-N
MW454.57 g/mol
LogP5.20
Rot. Bonds6

About (7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one

(7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one (PubChem CID 155347629) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is (7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name(7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one
PubChem CID155347629
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name(7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one
SMILESCCO[C@@]1(C)C=Cc2cc(-c3ccc(N)c(/C=N/C)c3)c(=O)n(-c3ccc(C4CC4)cc3)c2N1
InChIInChI=1S/C28H30N4O2/c1-4-34-28(2)14-13-21-16-24(20-9-12-25(29)22(15-20)17-30-3)27(33)32(26(21)31-28)23-10-7-19(8-11-23)18-5-6-18/h7-18,31H,4-6,29H2,1-3H3/b30-17+/t28-/m0/s1
InChIKeyMPUZCIBGOVQYMO-VARWUXGOSA-N
XLogP5.20
TPSA81.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one?
The IUPAC name of (7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one (CID 155347629) is (7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one.
What is the SMILES notation for (7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one?
The canonical SMILES for (7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one is CCO[C@@]1(C)C=Cc2cc(-c3ccc(N)c(/C=N/C)c3)c(=O)n(-c3ccc(C4CC4)cc3)c2N1.
What is the InChIKey of (7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one?
The InChIKey is MPUZCIBGOVQYMO-VARWUXGOSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-4-34-28(2)14-13-21-16-24(20-9-12-25(29)22(15-20)17-30-3)27(33)32(26(21)31-28)23-10-7-19(8-11-23)18-5-6-18/h7-18,31H,4-6,29H2,1-3H3/b30-17+/t28-/m0/s1.
What are the key properties of (7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one?
(7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one has a molecular weight of 454.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7-methyl-8H-1,8-naphthyridin-2-one is sourced from PubChem (CID 155347629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).