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

C25H28N7O3S+ — CID 87982929

IUPAC3-(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
SMILESN#Cc1ccc(N2C(=O)C3CN4CC(C(=S)NCCCN5CCOCC5)[N+]3(C4)C2=O)c2cccnc12
InChIInChI=1S/C25H27N7O3S/c26-13-17-4-5-19(18-3-1-6-27-22(17)18)31-24(33)21-15-30-14-20(32(21,16-30)25(31)34)23(36)28-7-2-8-29-9-11-35-12-10-29/h1,3-6,20-21H,2,7-12,14-16H2/p+1
InChIKeyZBSKUGNYTJLZKO-UHFFFAOYSA-O
MW506.61 g/mol
LogP1.05
Rot. Bonds6

About 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

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 (PubChem CID 87982929) has the molecular formula C25H28N7O3S+ and a molecular weight of 506.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID87982929
Molecular FormulaC25H28N7O3S+
Molecular Weight506.61 g/mol
Exact Mass506.20
IUPAC Name3-(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
SMILESN#Cc1ccc(N2C(=O)C3CN4CC(C(=S)NCCCN5CCOCC5)[N+]3(C4)C2=O)c2cccnc12
InChIInChI=1S/C25H27N7O3S/c26-13-17-4-5-19(18-3-1-6-27-22(17)18)31-24(33)21-15-30-14-20(32(21,16-30)25(31)34)23(36)28-7-2-8-29-9-11-35-12-10-29/h1,3-6,20-21H,2,7-12,14-16H2/p+1
InChIKeyZBSKUGNYTJLZKO-UHFFFAOYSA-O
XLogP1.05
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-morpholin-4-ylpropyl)-1,6-naphthyridine-8-carboxamide
CID 91949073
5-[(2R,6R)-2-methyl-6-(morpholin-4-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118006463
1-(8-cyanoquinolin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 129266493
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-[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
1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162858
N-(2-morpholin-4-ylethyl)quinoline-8-carboxamide
CID 30370396
N-(2-morpholin-4-ylethyl)-1,6-naphthyridine-8-carboxamide
CID 91949050
2-cyano-N-(3-morpholin-4-ylpropyl)pyridine-3-sulfonamide
CID 106545089
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
5-[(2R,6R)-2-(1-hydroxypropyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007097
5-N-(3-morpholin-4-ylpropyl)quinoline-5,8-diamine
CID 43449552

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(N2C(=O)C3CN4CC(C(=S)NCCCN5CCOCC5)[N+]3(C4)C2=O)c2cccnc12.
What is the InChIKey of 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?
The InChIKey is ZBSKUGNYTJLZKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N7O3S/c26-13-17-4-5-19(18-3-1-6-27-22(17)18)31-24(33)21-15-30-14-20(32(21,16-30)25(31)34)23(36)28-7-2-8-29-9-11-35-12-10-29/h1,3-6,20-21H,2,7-12,14-16H2/p+1.
What are the key properties of 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?
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 has a molecular weight of 506.61 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87982929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).