5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one

C24H19Cl2N5O2 — CID 59435995

IUPAC5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one
SMILESC[C@H](O)c1cc(Cl)c(Nc2nc3ccc(-c4cnn(C)c4)cc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIInChI=1S/C24H19Cl2N5O2/c1-12(32)14-8-18(25)22(19(26)9-14)30-23-16-5-6-27-24(33)21(16)17-7-13(3-4-20(17)29-23)15-10-28-31(2)11-15/h3-12,32H,1-2H3,(H,27,33)(H,29,30)/t12-/m0/s1
InChIKeyJUXVYFPXOISOAX-LBPRGKRZSA-N
MW480.36 g/mol
LogP5.58
Rot. Bonds4

About 5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one

5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one (PubChem CID 59435995) has the molecular formula C24H19Cl2N5O2 and a molecular weight of 480.36 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one.

Molecular Properties

Compound Name5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one
PubChem CID59435995
Molecular FormulaC24H19Cl2N5O2
Molecular Weight480.36 g/mol
Exact Mass479.09
IUPAC Name5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one
SMILESC[C@H](O)c1cc(Cl)c(Nc2nc3ccc(-c4cnn(C)c4)cc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIInChI=1S/C24H19Cl2N5O2/c1-12(32)14-8-18(25)22(19(26)9-14)30-23-16-5-6-27-24(33)21(16)17-7-13(3-4-20(17)29-23)15-10-28-31(2)11-15/h3-12,32H,1-2H3,(H,27,33)(H,29,30)/t12-/m0/s1
InChIKeyJUXVYFPXOISOAX-LBPRGKRZSA-N
XLogP5.58
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.36
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one?
The IUPAC name of 5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one (CID 59435995) is 5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one.
What is the SMILES notation for 5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one?
The canonical SMILES for 5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one is C[C@H](O)c1cc(Cl)c(Nc2nc3ccc(-c4cnn(C)c4)cc3c3c(=O)[nH]ccc23)c(Cl)c1.
What is the InChIKey of 5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one?
The InChIKey is JUXVYFPXOISOAX-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H19Cl2N5O2/c1-12(32)14-8-18(25)22(19(26)9-14)30-23-16-5-6-27-24(33)21(16)17-7-13(3-4-20(17)29-23)15-10-28-31(2)11-15/h3-12,32H,1-2H3,(H,27,33)(H,29,30)/t12-/m0/s1.
What are the key properties of 5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one?
5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one has a molecular weight of 480.36 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one is sourced from PubChem (CID 59435995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).