4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide

C30H37N5O3 — CID 15997025

IUPAC4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide
SMILESCc1ccc(C)c(N2CCN(C(=O)CCC(=O)Nc3ccc4nc(N5CCOCC5)cc(C)c4c3)CC2)c1
InChIInChI=1S/C30H37N5O3/c1-21-4-5-22(2)27(18-21)33-10-12-35(13-11-33)30(37)9-8-29(36)31-24-6-7-26-25(20-24)23(3)19-28(32-26)34-14-16-38-17-15-34/h4-7,18-20H,8-17H2,1-3H3,(H,31,36)
InChIKeyNAAXNZNHMKIXKU-UHFFFAOYSA-N
MW515.66 g/mol
LogP4.06
Rot. Bonds6

About 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide

4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide (PubChem CID 15997025) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide
PubChem CID15997025
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide
SMILESCc1ccc(C)c(N2CCN(C(=O)CCC(=O)Nc3ccc4nc(N5CCOCC5)cc(C)c4c3)CC2)c1
InChIInChI=1S/C30H37N5O3/c1-21-4-5-22(2)27(18-21)33-10-12-35(13-11-33)30(37)9-8-29(36)31-24-6-7-26-25(20-24)23(3)19-28(32-26)34-14-16-38-17-15-34/h4-7,18-20H,8-17H2,1-3H3,(H,31,36)
InChIKeyNAAXNZNHMKIXKU-UHFFFAOYSA-N
XLogP4.06
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide?
The IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide (CID 15997025) is 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide.
What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide?
The canonical SMILES for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide is Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)Nc3ccc4nc(N5CCOCC5)cc(C)c4c3)CC2)c1.
What is the InChIKey of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide?
The InChIKey is NAAXNZNHMKIXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-21-4-5-22(2)27(18-21)33-10-12-35(13-11-33)30(37)9-8-29(36)31-24-6-7-26-25(20-24)23(3)19-28(32-26)34-14-16-38-17-15-34/h4-7,18-20H,8-17H2,1-3H3,(H,31,36).
What are the key properties of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide?
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide has a molecular weight of 515.66 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide is sourced from PubChem (CID 15997025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).