N-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

C36H36N4O3 — CID 15989189

IUPACN-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
SMILESCc1cccc(Cn2c(=O)n(Cc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)c(=O)c3ccccc32)c1
InChIInChI=1S/C36H36N4O3/c1-26-8-7-11-29(22-26)25-39-33-13-6-5-12-32(33)35(42)40(36(39)43)24-28-14-16-30(17-15-28)34(41)37-31-18-20-38(21-19-31)23-27-9-3-2-4-10-27/h2-17,22,31H,18-21,23-25H2,1H3,(H,37,41)
InChIKeySXARTAIVYZOEJW-UHFFFAOYSA-N
MW572.71 g/mol
LogP4.96
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

N-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (PubChem CID 15989189) has the molecular formula C36H36N4O3 and a molecular weight of 572.71 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
PubChem CID15989189
Molecular FormulaC36H36N4O3
Molecular Weight572.71 g/mol
Exact Mass572.28
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
SMILESCc1cccc(Cn2c(=O)n(Cc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)c(=O)c3ccccc32)c1
InChIInChI=1S/C36H36N4O3/c1-26-8-7-11-29(22-26)25-39-33-13-6-5-12-32(33)35(42)40(36(39)43)24-28-14-16-30(17-15-28)34(41)37-31-18-20-38(21-19-31)23-27-9-3-2-4-10-27/h2-17,22,31H,18-21,23-25H2,1H3,(H,37,41)
InChIKeySXARTAIVYZOEJW-UHFFFAOYSA-N
XLogP4.96
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (CID 15989189) is N-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is Cc1cccc(Cn2c(=O)n(Cc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)c(=O)c3ccccc32)c1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The InChIKey is SXARTAIVYZOEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O3/c1-26-8-7-11-29(22-26)25-39-33-13-6-5-12-32(33)35(42)40(36(39)43)24-28-14-16-30(17-15-28)34(41)37-31-18-20-38(21-19-31)23-27-9-3-2-4-10-27/h2-17,22,31H,18-21,23-25H2,1H3,(H,37,41).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
N-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 572.71 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-[[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 15989189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).