ethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one

C25H29N5O3 — CID 155732452

IUPACethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one
SMILESCC.[H]/N=C/n1cc(-c2cc3c(n(-c4ccc(OC)cc4)c2=O)NC(OCC)C=C3)cc/c1=N\[H]
InChIInChI=1S/C23H23N5O3.C2H6/c1-3-31-21-11-5-15-12-19(16-4-10-20(25)27(13-16)14-24)23(29)28(22(15)26-21)17-6-8-18(30-2)9-7-17;1-2/h4-14,21,24-26H,3H2,1-2H3;1-2H3/b24-14+,25-20+;
InChIKeyNPRJZFSHMMHVNM-GOPDOTORSA-N
MW447.54 g/mol
LogP4.08
Rot. Bonds6

About ethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one

ethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one (PubChem CID 155732452) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one.

Molecular Properties

Compound Nameethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one
PubChem CID155732452
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Nameethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one
SMILESCC.[H]/N=C/n1cc(-c2cc3c(n(-c4ccc(OC)cc4)c2=O)NC(OCC)C=C3)cc/c1=N\[H]
InChIInChI=1S/C23H23N5O3.C2H6/c1-3-31-21-11-5-15-12-19(16-4-10-20(25)27(13-16)14-24)23(29)28(22(15)26-21)17-6-8-18(30-2)9-7-17;1-2/h4-14,21,24-26H,3H2,1-2H3;1-2H3/b24-14+,25-20+;
InChIKeyNPRJZFSHMMHVNM-GOPDOTORSA-N
XLogP4.08
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(6-cyclopropyl-3-pyridinyl)-7-ethoxy-3-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one
CID 155347827
6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
CID 155732379
1-(4-cyclopropylphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-7,8-dihydro-1,8-naphthyridin-2-one
CID 155347593
3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one
CID 155347849
3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one
CID 155347795
1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(1-ethyl-6-imino-3-pyridinyl)-1,8-naphthyridin-2-one
CID 162620056
ethane;methanol;6-(4-methoxyphenyl)-2-methylsulfinyl-8-phenyl-1,2-dihydropyrido[2,3-d]pyrimidin-7-one
CID 155732416
6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane
CID 155732492
1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(4-methoxyphenyl)-1,8-naphthyridin-2-one
CID 155347702
6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane;molecular hydrogen
CID 155732322
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5202512
1-[6-(difluoromethoxy)-3-pyridinyl]-7-ethoxy-3-(4-methoxyphenyl)-1,8-naphthyridin-2-one
CID 155347871

Frequently Asked Questions

What is the IUPAC name of ethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one?
The IUPAC name of ethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one (CID 155732452) is ethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one.
What is the SMILES notation for ethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one?
The canonical SMILES for ethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one is CC.[H]/N=C/n1cc(-c2cc3c(n(-c4ccc(OC)cc4)c2=O)NC(OCC)C=C3)cc/c1=N\[H].
What is the InChIKey of ethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one?
The InChIKey is NPRJZFSHMMHVNM-GOPDOTORSA-N. The full InChI is InChI=1S/C23H23N5O3.C2H6/c1-3-31-21-11-5-15-12-19(16-4-10-20(25)27(13-16)14-24)23(29)28(22(15)26-21)17-6-8-18(30-2)9-7-17;1-2/h4-14,21,24-26H,3H2,1-2H3;1-2H3/b24-14+,25-20+;.
What are the key properties of ethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one?
ethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one has a molecular weight of 447.54 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-ethoxy-3-(6-imino-1-methanimidoyl-3-pyridinyl)-1-(4-methoxyphenyl)-7,8-dihydro-1,8-naphthyridin-2-one is sourced from PubChem (CID 155732452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).