methyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate

C40H39N3O7S — CID 118040689

IUPACmethyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
SMILESCOC(=O)c1ccc2c(n1)CCCC2N(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C40H39N3O7S/c1-49-40(44)35-25-24-33-34(41-35)13-9-15-36(33)42(51(47,48)39-17-8-6-14-37(39)43(45)46)27-26-32-12-5-7-16-38(32)50-28-31-22-20-30(21-23-31)19-18-29-10-3-2-4-11-29/h2-8,10-12,14,16-17,20-25,36H,9,13,15,18-19,26-28H2,1H3
InChIKeyOXQACHWMPNLKTQ-UHFFFAOYSA-N
MW705.83 g/mol
LogP7.45
Rot. Bonds14

About methyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate

methyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate (PubChem CID 118040689) has the molecular formula C40H39N3O7S and a molecular weight of 705.83 g/mol. Its IUPAC name is methyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
PubChem CID118040689
Molecular FormulaC40H39N3O7S
Molecular Weight705.83 g/mol
Exact Mass705.25
IUPAC Namemethyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
SMILESCOC(=O)c1ccc2c(n1)CCCC2N(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C40H39N3O7S/c1-49-40(44)35-25-24-33-34(41-35)13-9-15-36(33)42(51(47,48)39-17-8-6-14-37(39)43(45)46)27-26-32-12-5-7-16-38(32)50-28-31-22-20-30(21-23-31)19-18-29-10-3-2-4-11-29/h2-8,10-12,14,16-17,20-25,36H,9,13,15,18-19,26-28H2,1H3
InChIKeyOXQACHWMPNLKTQ-UHFFFAOYSA-N
XLogP7.45
TPSA128.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.83
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?
The IUPAC name of methyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate (CID 118040689) is methyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for methyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate is COC(=O)c1ccc2c(n1)CCCC2N(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?
The InChIKey is OXQACHWMPNLKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O7S/c1-49-40(44)35-25-24-33-34(41-35)13-9-15-36(33)42(51(47,48)39-17-8-6-14-37(39)43(45)46)27-26-32-12-5-7-16-38(32)50-28-31-22-20-30(21-23-31)19-18-29-10-3-2-4-11-29/h2-8,10-12,14,16-17,20-25,36H,9,13,15,18-19,26-28H2,1H3.
What are the key properties of methyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?
methyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate has a molecular weight of 705.83 g/mol, XLogP of 7.45, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 118040689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).