N-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide

C33H43N5O4 — CID 46247600

IUPACN-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
SMILESCC1CC(C)CN(C(=O)Cn2c(=O)n(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)C1
InChIInChI=1S/C33H43N5O4/c1-24-19-25(2)21-36(20-24)31(40)23-38-29-12-7-6-11-28(29)32(41)37(33(38)42)16-8-13-30(39)34-27-14-17-35(18-15-27)22-26-9-4-3-5-10-26/h3-7,9-12,24-25,27H,8,13-23H2,1-2H3,(H,34,39)
InChIKeyMCGHKDBIWTUTPX-UHFFFAOYSA-N
MW573.74 g/mol
LogP3.23
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide

N-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide (PubChem CID 46247600) has the molecular formula C33H43N5O4 and a molecular weight of 573.74 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
PubChem CID46247600
Molecular FormulaC33H43N5O4
Molecular Weight573.74 g/mol
Exact Mass573.33
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
SMILESCC1CC(C)CN(C(=O)Cn2c(=O)n(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)C1
InChIInChI=1S/C33H43N5O4/c1-24-19-25(2)21-36(20-24)31(40)23-38-29-12-7-6-11-28(29)32(41)37(33(38)42)16-8-13-30(39)34-27-14-17-35(18-15-27)22-26-9-4-3-5-10-26/h3-7,9-12,24-25,27H,8,13-23H2,1-2H3,(H,34,39)
InChIKeyMCGHKDBIWTUTPX-UHFFFAOYSA-N
XLogP3.23
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.74
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-benzylpiperidin-4-yl)-4-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 24792813
3-(1-benzyl-2,4-dioxoquinazolin-3-yl)-N-(1-benzylpiperidin-4-yl)propanamide
CID 15994271
N-cyclopentyl-4-(2,4-dioxo-1-phenacylquinazolin-3-yl)butanamide
CID 6619275
N-(1-benzylpiperidin-4-yl)-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53022912
N-cyclopentyl-5-[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 3235637
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 98194202
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 98194200
N-(1-benzylpiperidin-4-yl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8542398
1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(2-phenylethyl)quinazoline-2,4-dione
CID 7450521
N-(1-benzylpiperidin-4-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 34363205
3-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 46247565
5-[1-[2-(butylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylpentanamide
CID 50742859

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide (CID 46247600) is N-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide is CC1CC(C)CN(C(=O)Cn2c(=O)n(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)C1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?
The InChIKey is MCGHKDBIWTUTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O4/c1-24-19-25(2)21-36(20-24)31(40)23-38-29-12-7-6-11-28(29)32(41)37(33(38)42)16-8-13-30(39)34-27-14-17-35(18-15-27)22-26-9-4-3-5-10-26/h3-7,9-12,24-25,27H,8,13-23H2,1-2H3,(H,34,39).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?
N-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide has a molecular weight of 573.74 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 46247600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).