4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

C30H32N4O3 — CID 12006106

IUPAC4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)CC1
InChIInChI=1S/C30H32N4O3/c35-28(32-18-16-22-7-2-1-3-8-22)25-14-12-23(13-15-25)20-34-29(36)26-10-4-5-11-27(26)33(30(34)37)21-24-9-6-17-31-19-24/h1-11,17,19,23,25H,12-16,18,20-21H2,(H,32,35)
InChIKeyXKUSFNQBUJPHOC-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.77
Rot. Bonds8

About 4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (PubChem CID 12006106) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
PubChem CID12006106
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)CC1
InChIInChI=1S/C30H32N4O3/c35-28(32-18-16-22-7-2-1-3-8-22)25-14-12-23(13-15-25)20-34-29(36)26-10-4-5-11-27(26)33(30(34)37)21-24-9-6-17-31-19-24/h1-11,17,19,23,25H,12-16,18,20-21H2,(H,32,35)
InChIKeyXKUSFNQBUJPHOC-UHFFFAOYSA-N
XLogP3.77
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (CID 12006106) is 4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is O=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)CC1.
What is the InChIKey of 4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The InChIKey is XKUSFNQBUJPHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c35-28(32-18-16-22-7-2-1-3-8-22)25-14-12-23(13-15-25)20-34-29(36)26-10-4-5-11-27(26)33(30(34)37)21-24-9-6-17-31-19-24/h1-11,17,19,23,25H,12-16,18,20-21H2,(H,32,35).
What are the key properties of 4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-dioxo-1-(pyridin-3-ylmethyl)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 12006106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).