6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

C27H23N5O — CID 46231585

IUPAC6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCn1ccc2ccc(-c3cccc(-n4cc(-c5ccc6c(c5)CCNC6=O)c(N)n4)c3)cc21
InChIInChI=1S/C27H23N5O/c1-31-12-10-17-5-6-19(15-25(17)31)18-3-2-4-22(14-18)32-16-24(26(28)30-32)20-7-8-23-21(13-20)9-11-29-27(23)33/h2-8,10,12-16H,9,11H2,1H3,(H2,28,30)(H,29,33)
InChIKeyBMZVUCHNAOGFOV-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.57
Rot. Bonds3

About 6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 46231585) has the molecular formula C27H23N5O and a molecular weight of 433.52 g/mol. Its IUPAC name is 6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID46231585
Molecular FormulaC27H23N5O
Molecular Weight433.52 g/mol
Exact Mass433.19
IUPAC Name6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCn1ccc2ccc(-c3cccc(-n4cc(-c5ccc6c(c5)CCNC6=O)c(N)n4)c3)cc21
InChIInChI=1S/C27H23N5O/c1-31-12-10-17-5-6-19(15-25(17)31)18-3-2-4-22(14-18)32-16-24(26(28)30-32)20-7-8-23-21(13-20)9-11-29-27(23)33/h2-8,10,12-16H,9,11H2,1H3,(H2,28,30)(H,29,33)
InChIKeyBMZVUCHNAOGFOV-UHFFFAOYSA-N
XLogP4.57
TPSA77.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 46231585) is 6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is Cn1ccc2ccc(-c3cccc(-n4cc(-c5ccc6c(c5)CCNC6=O)c(N)n4)c3)cc21.
What is the InChIKey of 6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BMZVUCHNAOGFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O/c1-31-12-10-17-5-6-19(15-25(17)31)18-3-2-4-22(14-18)32-16-24(26(28)30-32)20-7-8-23-21(13-20)9-11-29-27(23)33/h2-8,10,12-16H,9,11H2,1H3,(H2,28,30)(H,29,33).
What are the key properties of 6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 433.52 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-1-[3-(1-methylindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 46231585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).