4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide

C39H46N8O7S — CID 90005538

IUPAC4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide
SMILESCNC(=O)CCC(=O)N1CCN(c2cc(C)c3cc(NC(=O)CN(C4CCN(Cc5ccccc5)CC4)S(=O)(=O)c4ccccc4[N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C39H46N8O7S/c1-28-24-36(44-20-22-45(23-21-44)39(50)15-14-37(48)40-2)42-33-13-12-30(25-32(28)33)41-38(49)27-46(55(53,54)35-11-7-6-10-34(35)47(51)52)31-16-18-43(19-17-31)26-29-8-4-3-5-9-29/h3-13,24-25,31H,14-23,26-27H2,1-2H3,(H,40,48)(H,41,49)
InChIKeyAITIEKXVLFMJRR-UHFFFAOYSA-N
MW770.91 g/mol
LogP3.92
Rot. Bonds13

About 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide

4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide (PubChem CID 90005538) has the molecular formula C39H46N8O7S and a molecular weight of 770.91 g/mol. Its IUPAC name is 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide
PubChem CID90005538
Molecular FormulaC39H46N8O7S
Molecular Weight770.91 g/mol
Exact Mass770.32
IUPAC Name4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide
SMILESCNC(=O)CCC(=O)N1CCN(c2cc(C)c3cc(NC(=O)CN(C4CCN(Cc5ccccc5)CC4)S(=O)(=O)c4ccccc4[N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C39H46N8O7S/c1-28-24-36(44-20-22-45(23-21-44)39(50)15-14-37(48)40-2)42-33-13-12-30(25-32(28)33)41-38(49)27-46(55(53,54)35-11-7-6-10-34(35)47(51)52)31-16-18-43(19-17-31)26-29-8-4-3-5-9-29/h3-13,24-25,31H,14-23,26-27H2,1-2H3,(H,40,48)(H,41,49)
InChIKeyAITIEKXVLFMJRR-UHFFFAOYSA-N
XLogP3.92
TPSA178.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.91
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide?
The IUPAC name of 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide (CID 90005538) is 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide.
What is the SMILES notation for 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide?
The canonical SMILES for 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide is CNC(=O)CCC(=O)N1CCN(c2cc(C)c3cc(NC(=O)CN(C4CCN(Cc5ccccc5)CC4)S(=O)(=O)c4ccccc4[N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide?
The InChIKey is AITIEKXVLFMJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N8O7S/c1-28-24-36(44-20-22-45(23-21-44)39(50)15-14-37(48)40-2)42-33-13-12-30(25-32(28)33)41-38(49)27-46(55(53,54)35-11-7-6-10-34(35)47(51)52)31-16-18-43(19-17-31)26-29-8-4-3-5-9-29/h3-13,24-25,31H,14-23,26-27H2,1-2H3,(H,40,48)(H,41,49).
What are the key properties of 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide?
4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide has a molecular weight of 770.91 g/mol, XLogP of 3.92, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 90005538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).