2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile

C20H21N5O2 — CID 146040565

IUPAC2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile
SMILESCc1c(C#N)c(N2CCC3(CC2)C(=O)N(C)C(=O)N3C)nc2ccccc12
InChIInChI=1S/C20H21N5O2/c1-13-14-6-4-5-7-16(14)22-17(15(13)12-21)25-10-8-20(9-11-25)18(26)23(2)19(27)24(20)3/h4-7H,8-11H2,1-3H3
InChIKeyDFUXMHKHHRVVBS-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.28
Rot. Bonds1

About 2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile

2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile (PubChem CID 146040565) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile
PubChem CID146040565
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile
SMILESCc1c(C#N)c(N2CCC3(CC2)C(=O)N(C)C(=O)N3C)nc2ccccc12
InChIInChI=1S/C20H21N5O2/c1-13-14-6-4-5-7-16(14)22-17(15(13)12-21)25-10-8-20(9-11-25)18(26)23(2)19(27)24(20)3/h4-7H,8-11H2,1-3H3
InChIKeyDFUXMHKHHRVVBS-UHFFFAOYSA-N
XLogP2.28
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile (CID 146040565) is 2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile is Cc1c(C#N)c(N2CCC3(CC2)C(=O)N(C)C(=O)N3C)nc2ccccc12.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile?
The InChIKey is DFUXMHKHHRVVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13-14-6-4-5-7-16(14)22-17(15(13)12-21)25-10-8-20(9-11-25)18(26)23(2)19(27)24(20)3/h4-7H,8-11H2,1-3H3.
What are the key properties of 2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile?
2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile has a molecular weight of 363.42 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile is sourced from PubChem (CID 146040565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).