3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid

C19H15N4O4+ — CID 87613408

IUPAC3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid
SMILESN#Cc1ccc(N2C(=O)C3CN4CC(C(=O)O)[N+]3(C4)C2=O)c2ccccc12
InChIInChI=1S/C19H14N4O4/c20-7-11-5-6-14(13-4-2-1-3-12(11)13)22-17(24)15-8-21-9-16(18(25)26)23(15,10-21)19(22)27/h1-6,15-16H,8-10H2/p+1
InChIKeyDCLKBHHHKJPIRX-UHFFFAOYSA-O
MW363.35 g/mol
LogP1.10
Rot. Bonds2

About 3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid

3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid (PubChem CID 87613408) has the molecular formula C19H15N4O4+ and a molecular weight of 363.35 g/mol. Its IUPAC name is 3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid
PubChem CID87613408
Molecular FormulaC19H15N4O4+
Molecular Weight363.35 g/mol
Exact Mass363.11
IUPAC Name3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid
SMILESN#Cc1ccc(N2C(=O)C3CN4CC(C(=O)O)[N+]3(C4)C2=O)c2ccccc12
InChIInChI=1S/C19H14N4O4/c20-7-11-5-6-14(13-4-2-1-3-12(11)13)22-17(24)15-8-21-9-16(18(25)26)23(15,10-21)19(22)27/h1-6,15-16H,8-10H2/p+1
InChIKeyDCLKBHHHKJPIRX-UHFFFAOYSA-O
XLogP1.10
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile
CID 87779757
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-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87983203
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
(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-[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
3-(8-cyanoquinolin-5-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide
CID 87982929
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
3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione
CID 87613193
4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile
CID 67551404
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
2-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]acetic acid
CID 68711598

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid?
The IUPAC name of 3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid (CID 87613408) is 3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid.
What is the SMILES notation for 3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid?
The canonical SMILES for 3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid is N#Cc1ccc(N2C(=O)C3CN4CC(C(=O)O)[N+]3(C4)C2=O)c2ccccc12.
What is the InChIKey of 3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid?
The InChIKey is DCLKBHHHKJPIRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14N4O4/c20-7-11-5-6-14(13-4-2-1-3-12(11)13)22-17(24)15-8-21-9-16(18(25)26)23(15,10-21)19(22)27/h1-6,15-16H,8-10H2/p+1.
What are the key properties of 3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid?
3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid has a molecular weight of 363.35 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid is sourced from PubChem (CID 87613408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).