4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile

C25H20N5O3+ — CID 87983203

IUPAC4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
SMILESCc1cccc(C(=O)C2CN3CC4C(=O)N(c5cnc(C#N)c6ccccc56)C(=O)[N+]24C3)c1
InChIInChI=1S/C25H20N5O3/c1-15-5-4-6-16(9-15)23(31)21-12-28-13-22-24(32)29(25(33)30(21,22)14-28)20-11-27-19(10-26)17-7-2-3-8-18(17)20/h2-9,11,21-22H,12-14H2,1H3/q+1
InChIKeyIPTJXQCZJFVPFJ-UHFFFAOYSA-N
MW438.47 g/mol
LogP2.61
Rot. Bonds3

About 4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile

4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile (PubChem CID 87983203) has the molecular formula C25H20N5O3+ and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
PubChem CID87983203
Molecular FormulaC25H20N5O3+
Molecular Weight438.47 g/mol
Exact Mass438.16
IUPAC Name4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
SMILESCc1cccc(C(=O)C2CN3CC4C(=O)N(c5cnc(C#N)c6ccccc56)C(=O)[N+]24C3)c1
InChIInChI=1S/C25H20N5O3/c1-15-5-4-6-16(9-15)23(31)21-12-28-13-22-24(32)29(25(33)30(21,22)14-28)20-11-27-19(10-26)17-7-2-3-8-18(17)20/h2-9,11,21-22H,12-14H2,1H3/q+1
InChIKeyIPTJXQCZJFVPFJ-UHFFFAOYSA-N
XLogP2.61
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87982936
4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87982932
4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87982928
5-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylpyridine-2-carbonitrile
CID 87983654
3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide
CID 87982967
3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid
CID 87613408
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
2-chloro-4-[9-[2-(4-chlorophenoxy)acetyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylbenzonitrile
CID 87982770
4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
CID 71058745
(2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid
CID 87983635
4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
CID 69306588
propan-2-yl (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 71051609

Frequently Asked Questions

What is the IUPAC name of 4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile (CID 87983203) is 4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile is Cc1cccc(C(=O)C2CN3CC4C(=O)N(c5cnc(C#N)c6ccccc56)C(=O)[N+]24C3)c1.
What is the InChIKey of 4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?
The InChIKey is IPTJXQCZJFVPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N5O3/c1-15-5-4-6-16(9-15)23(31)21-12-28-13-22-24(32)29(25(33)30(21,22)14-28)20-11-27-19(10-26)17-7-2-3-8-18(17)20/h2-9,11,21-22H,12-14H2,1H3/q+1.
What are the key properties of 4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?
4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile has a molecular weight of 438.47 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 87983203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).