4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile

C25H19N5O3 — CID 91429347

IUPAC4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
SMILESCc1cccc(C(=O)N2CC3CC2c2c(O)n(-c4cnc(C#N)c5ccccc45)c(=O)n23)c1
InChIInChI=1S/C25H19N5O3/c1-14-5-4-6-15(9-14)23(31)28-13-16-10-20(28)22-24(32)30(25(33)29(16)22)21-12-27-19(11-26)17-7-2-3-8-18(17)21/h2-9,12,16,20,32H,10,13H2,1H3
InChIKeyBUGAQQXRPHMEJL-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.21
Rot. Bonds2

About 4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile

4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile (PubChem CID 91429347) has the molecular formula C25H19N5O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
PubChem CID91429347
Molecular FormulaC25H19N5O3
Molecular Weight437.46 g/mol
Exact Mass437.15
IUPAC Name4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
SMILESCc1cccc(C(=O)N2CC3CC2c2c(O)n(-c4cnc(C#N)c5ccccc45)c(=O)n23)c1
InChIInChI=1S/C25H19N5O3/c1-14-5-4-6-15(9-14)23(31)28-13-16-10-20(28)22-24(32)30(25(33)29(16)22)21-12-27-19(11-26)17-7-2-3-8-18(17)21/h2-9,12,16,20,32H,10,13H2,1H3
InChIKeyBUGAQQXRPHMEJL-UHFFFAOYSA-N
XLogP3.21
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91280289
4-[(1S,7S)-8-(cyclopropanecarbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91254134
4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 90843224
4-[(1S,7S)-5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91091832
4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile
CID 90966875
5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile
CID 90721387
(1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90895660
5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90803709
5-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile
CID 91556918
5-[5-hydroxy-3-oxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91379717
(1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
CID 91534570
(4-fluorophenyl) 4-(6-cyano-5-methyl-3-pyridinyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 90798833

Frequently Asked Questions

What is the IUPAC name of 4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile (CID 91429347) is 4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile is Cc1cccc(C(=O)N2CC3CC2c2c(O)n(-c4cnc(C#N)c5ccccc45)c(=O)n23)c1.
What is the InChIKey of 4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile?
The InChIKey is BUGAQQXRPHMEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3/c1-14-5-4-6-15(9-14)23(31)28-13-16-10-20(28)22-24(32)30(25(33)29(16)22)21-12-27-19(11-26)17-7-2-3-8-18(17)21/h2-9,12,16,20,32H,10,13H2,1H3.
What are the key properties of 4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile?
4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile has a molecular weight of 437.46 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 91429347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).