6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one

C22H19Cl2N5O2 — CID 91479396

IUPAC6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
SMILESC=CCONC(=C)c1cc(Cl)c(Nc2nc3cc[nH]c(=O)c3c3c2=CCNC=3)c(Cl)c1
InChIInChI=1S/C22H19Cl2N5O2/c1-3-8-31-29-12(2)13-9-16(23)20(17(24)10-13)28-21-14-4-6-25-11-15(14)19-18(27-21)5-7-26-22(19)30/h3-5,7,9-11,25,29H,1-2,6,8H2,(H,26,30)(H,27,28)
InChIKeySIJBBPAQOYCABS-UHFFFAOYSA-N
MW456.33 g/mol
LogP2.77
Rot. Bonds7

About 6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one

6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one (PubChem CID 91479396) has the molecular formula C22H19Cl2N5O2 and a molecular weight of 456.33 g/mol. Its IUPAC name is 6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
PubChem CID91479396
Molecular FormulaC22H19Cl2N5O2
Molecular Weight456.33 g/mol
Exact Mass455.09
IUPAC Name6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
SMILESC=CCONC(=C)c1cc(Cl)c(Nc2nc3cc[nH]c(=O)c3c3c2=CCNC=3)c(Cl)c1
InChIInChI=1S/C22H19Cl2N5O2/c1-3-8-31-29-12(2)13-9-16(23)20(17(24)10-13)28-21-14-4-6-25-11-15(14)19-18(27-21)5-7-26-22(19)30/h3-5,7,9-11,25,29H,1-2,6,8H2,(H,26,30)(H,27,28)
InChIKeySIJBBPAQOYCABS-UHFFFAOYSA-N
XLogP2.77
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 91414273
6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 91511400
6-(4-chloro-2,6-difluoroanilino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 25097264
5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one
CID 59435995
9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475403
5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one
CID 89367220
2-amino-4-(2-ethoxyethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 170186114
5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one
CID 59436033
4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 52934774
9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(cyclopropylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475411
2-amino-4-(2-methoxyethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 170185964
4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde
CID 145475445

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
The IUPAC name of 6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one (CID 91479396) is 6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one.
What is the SMILES notation for 6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
The canonical SMILES for 6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one is C=CCONC(=C)c1cc(Cl)c(Nc2nc3cc[nH]c(=O)c3c3c2=CCNC=3)c(Cl)c1.
What is the InChIKey of 6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
The InChIKey is SIJBBPAQOYCABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5O2/c1-3-8-31-29-12(2)13-9-16(23)20(17(24)10-13)28-21-14-4-6-25-11-15(14)19-18(27-21)5-7-26-22(19)30/h3-5,7,9-11,25,29H,1-2,6,8H2,(H,26,30)(H,27,28).
What are the key properties of 6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one has a molecular weight of 456.33 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one is sourced from PubChem (CID 91479396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).