9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one

C27H21N5O — CID 175548586

IUPAC9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCC=Cn1ccc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21
InChIInChI=1S/C27H21N5O/c1-3-11-31-12-10-18-4-7-22(14-25(18)31)32-26(33)9-6-20-15-28-24-8-5-19(13-23(24)27(20)32)21-16-29-30(2)17-21/h3-17H,1-2H3
InChIKeyGPAJNCDMOBHGHQ-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.38
Rot. Bonds3

About 9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one

9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 175548586) has the molecular formula C27H21N5O and a molecular weight of 431.50 g/mol. Its IUPAC name is 9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID175548586
Molecular FormulaC27H21N5O
Molecular Weight431.50 g/mol
Exact Mass431.17
IUPAC Name9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCC=Cn1ccc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21
InChIInChI=1S/C27H21N5O/c1-3-11-31-12-10-18-4-7-22(14-25(18)31)32-26(33)9-6-20-15-28-24-8-5-19(13-23(24)27(20)32)21-16-29-30(2)17-21/h3-17H,1-2H3
InChIKeyGPAJNCDMOBHGHQ-UHFFFAOYSA-N
XLogP5.38
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
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 9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one (CID 175548586) is 9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one is CC=Cn1ccc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21.
What is the InChIKey of 9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is GPAJNCDMOBHGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O/c1-3-11-31-12-10-18-4-7-22(14-25(18)31)32-26(33)9-6-20-15-28-24-8-5-19(13-23(24)27(20)32)21-16-29-30(2)17-21/h3-17H,1-2H3.
What are the key properties of 9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one?
9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 431.50 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 175548586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).