N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide

C22H29N3O4 — CID 3236914

IUPACN-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide
SMILESCC1CCCC(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=O)[nH]c3c2)C1C
InChIInChI=1S/C22H29N3O4/c1-13-5-3-7-18(14(13)2)23-20(26)15-8-9-17-19(11-15)24-22(28)25(21(17)27)12-16-6-4-10-29-16/h8-9,11,13-14,16,18H,3-7,10,12H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyJGUMGGFTYRSCNL-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.42
Rot. Bonds4

About N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide

N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide (PubChem CID 3236914) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide
PubChem CID3236914
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC NameN-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide
SMILESCC1CCCC(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=O)[nH]c3c2)C1C
InChIInChI=1S/C22H29N3O4/c1-13-5-3-7-18(14(13)2)23-20(26)15-8-9-17-19(11-15)24-22(28)25(21(17)27)12-16-6-4-10-29-16/h8-9,11,13-14,16,18H,3-7,10,12H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyJGUMGGFTYRSCNL-UHFFFAOYSA-N
XLogP2.42
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide (CID 3236914) is N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide is CC1CCCC(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=O)[nH]c3c2)C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide?
The InChIKey is JGUMGGFTYRSCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-13-5-3-7-18(14(13)2)23-20(26)15-8-9-17-19(11-15)24-22(28)25(21(17)27)12-16-6-4-10-29-16/h8-9,11,13-14,16,18H,3-7,10,12H2,1-2H3,(H,23,26)(H,24,28).
What are the key properties of N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide?
N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 3236914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).