N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide

C25H30N4O3 — CID 3243419

IUPACN-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide
SMILESCC1CCCCN1CCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C25H30N4O3/c1-18-7-5-6-14-28(18)16-13-26-23(30)20-10-11-21-22(17-20)27-25(32)29(24(21)31)15-12-19-8-3-2-4-9-19/h2-4,8-11,17-18H,5-7,12-16H2,1H3,(H,26,30)(H,27,32)
InChIKeyPBEDSCNJJLEVCT-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.54
Rot. Bonds7

About N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide

N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide (PubChem CID 3243419) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide
PubChem CID3243419
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC NameN-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide
SMILESCC1CCCCN1CCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C25H30N4O3/c1-18-7-5-6-14-28(18)16-13-26-23(30)20-10-11-21-22(17-20)27-25(32)29(24(21)31)15-12-19-8-3-2-4-9-19/h2-4,8-11,17-18H,5-7,12-16H2,1H3,(H,26,30)(H,27,32)
InChIKeyPBEDSCNJJLEVCT-UHFFFAOYSA-N
XLogP2.54
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide (CID 3243419) is N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide is CC1CCCCN1CCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1.
What is the InChIKey of N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide?
The InChIKey is PBEDSCNJJLEVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-18-7-5-6-14-28(18)16-13-26-23(30)20-10-11-21-22(17-20)27-25(32)29(24(21)31)15-12-19-8-3-2-4-9-19/h2-4,8-11,17-18H,5-7,12-16H2,1H3,(H,26,30)(H,27,32).
What are the key properties of N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide?
N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 3243419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).