tert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate

C39H47N7O7S — CID 144582887

IUPACtert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc2ccc(NC(=O)CN(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C39H47N7O7S/c1-28-24-36(43-20-22-44(23-21-43)38(48)53-39(2,3)4)41-33-15-14-30(25-32(28)33)40-37(47)27-45(54(51,52)35-13-9-8-12-34(35)46(49)50)31-16-18-42(19-17-31)26-29-10-6-5-7-11-29/h5-15,24-25,31H,16-23,26-27H2,1-4H3,(H,40,47)
InChIKeyUZXJQHVUXMSXMY-UHFFFAOYSA-N
MW757.91 g/mol
LogP5.80
Rot. Bonds10

About tert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate (PubChem CID 144582887) has the molecular formula C39H47N7O7S and a molecular weight of 757.91 g/mol. Its IUPAC name is tert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate
PubChem CID144582887
Molecular FormulaC39H47N7O7S
Molecular Weight757.91 g/mol
Exact Mass757.33
IUPAC Nametert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc2ccc(NC(=O)CN(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C39H47N7O7S/c1-28-24-36(43-20-22-44(23-21-43)38(48)53-39(2,3)4)41-33-15-14-30(25-32(28)33)40-37(47)27-45(54(51,52)35-13-9-8-12-34(35)46(49)50)31-16-18-42(19-17-31)26-29-10-6-5-7-11-29/h5-15,24-25,31H,16-23,26-27H2,1-4H3,(H,40,47)
InChIKeyUZXJQHVUXMSXMY-UHFFFAOYSA-N
XLogP5.80
TPSA158.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.91
LogP ≤ 55.80
H-Bond Donors ≤ 51
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 tert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate (CID 144582887) is tert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate is Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc2ccc(NC(=O)CN(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12.
What is the InChIKey of tert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate?
The InChIKey is UZXJQHVUXMSXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N7O7S/c1-28-24-36(43-20-22-44(23-21-43)38(48)53-39(2,3)4)41-33-15-14-30(25-32(28)33)40-37(47)27-45(54(51,52)35-13-9-8-12-34(35)46(49)50)31-16-18-42(19-17-31)26-29-10-6-5-7-11-29/h5-15,24-25,31H,16-23,26-27H2,1-4H3,(H,40,47).
What are the key properties of tert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate has a molecular weight of 757.91 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 144582887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).