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

C41H52N8O6S — CID 90005543

IUPAC6-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methylhexanamide
SMILESCNC(=O)CCCCCN1CCN(c2cc(C)c3cc(NC(=O)CN(C4CCN(Cc5ccccc5)CC4)S(=O)(=O)c4ccccc4[N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C41H52N8O6S/c1-31-27-39(47-25-23-45(24-26-47)20-10-4-7-15-40(50)42-2)44-36-17-16-33(28-35(31)36)43-41(51)30-48(56(54,55)38-14-9-8-13-37(38)49(52)53)34-18-21-46(22-19-34)29-32-11-5-3-6-12-32/h3,5-6,8-9,11-14,16-17,27-28,34H,4,7,10,15,18-26,29-30H2,1-2H3,(H,42,50)(H,43,51)
InChIKeyMMYYOJGYFANGLZ-UHFFFAOYSA-N
MW784.98 g/mol
LogP5.17
Rot. Bonds16

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

6-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methylhexanamide (PubChem CID 90005543) has the molecular formula C41H52N8O6S and a molecular weight of 784.98 g/mol. Its IUPAC name is 6-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methylhexanamide.

Molecular Properties

Compound Name6-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methylhexanamide
PubChem CID90005543
Molecular FormulaC41H52N8O6S
Molecular Weight784.98 g/mol
Exact Mass784.37
IUPAC Name6-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methylhexanamide
SMILESCNC(=O)CCCCCN1CCN(c2cc(C)c3cc(NC(=O)CN(C4CCN(Cc5ccccc5)CC4)S(=O)(=O)c4ccccc4[N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C41H52N8O6S/c1-31-27-39(47-25-23-45(24-26-47)20-10-4-7-15-40(50)42-2)44-36-17-16-33(28-35(31)36)43-41(51)30-48(56(54,55)38-14-9-8-13-37(38)49(52)53)34-18-21-46(22-19-34)29-32-11-5-3-6-12-32/h3,5-6,8-9,11-14,16-17,27-28,34H,4,7,10,15,18-26,29-30H2,1-2H3,(H,42,50)(H,43,51)
InChIKeyMMYYOJGYFANGLZ-UHFFFAOYSA-N
XLogP5.17
TPSA161.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.98
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methylhexanamide?
The IUPAC name of 6-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methylhexanamide (CID 90005543) is 6-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methylhexanamide.
What is the SMILES notation for 6-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methylhexanamide?
The canonical SMILES for 6-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methylhexanamide is CNC(=O)CCCCCN1CCN(c2cc(C)c3cc(NC(=O)CN(C4CCN(Cc5ccccc5)CC4)S(=O)(=O)c4ccccc4[N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of 6-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methylhexanamide?
The InChIKey is MMYYOJGYFANGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N8O6S/c1-31-27-39(47-25-23-45(24-26-47)20-10-4-7-15-40(50)42-2)44-36-17-16-33(28-35(31)36)43-41(51)30-48(56(54,55)38-14-9-8-13-37(38)49(52)53)34-18-21-46(22-19-34)29-32-11-5-3-6-12-32/h3,5-6,8-9,11-14,16-17,27-28,34H,4,7,10,15,18-26,29-30H2,1-2H3,(H,42,50)(H,43,51).
What are the key properties of 6-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methylhexanamide?
6-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methylhexanamide has a molecular weight of 784.98 g/mol, XLogP of 5.17, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-N-methylhexanamide is sourced from PubChem (CID 90005543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).