ethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

C29H35N3O5S — CID 142919211

IUPACethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CC(C)C(NS(=O)(=O)c2ccc(NC(=O)C3=CCC=CC=C3C)c3ccccc23)[C@H](C)C1
InChIInChI=1S/C29H35N3O5S/c1-5-37-29(34)32-17-20(3)27(21(4)18-32)31-38(35,36)26-16-15-25(23-13-9-10-14-24(23)26)30-28(33)22-12-8-6-7-11-19(22)2/h6-7,9-16,20-21,27,31H,5,8,17-18H2,1-4H3,(H,30,33)/t20-,21?,27?/m1/s1
InChIKeyASKPLYSFJWZVMI-NHKQPKSZSA-N
MW537.68 g/mol
LogP5.00
Rot. Bonds6

About ethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

ethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 142919211) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is ethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
PubChem CID142919211
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Nameethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CC(C)C(NS(=O)(=O)c2ccc(NC(=O)C3=CCC=CC=C3C)c3ccccc23)[C@H](C)C1
InChIInChI=1S/C29H35N3O5S/c1-5-37-29(34)32-17-20(3)27(21(4)18-32)31-38(35,36)26-16-15-25(23-13-9-10-14-24(23)26)30-28(33)22-12-8-6-7-11-19(22)2/h6-7,9-16,20-21,27,31H,5,8,17-18H2,1-4H3,(H,30,33)/t20-,21?,27?/m1/s1
InChIKeyASKPLYSFJWZVMI-NHKQPKSZSA-N
XLogP5.00
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (CID 142919211) is ethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CC(C)C(NS(=O)(=O)c2ccc(NC(=O)C3=CCC=CC=C3C)c3ccccc23)[C@H](C)C1.
What is the InChIKey of ethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is ASKPLYSFJWZVMI-NHKQPKSZSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-5-37-29(34)32-17-20(3)27(21(4)18-32)31-38(35,36)26-16-15-25(23-13-9-10-14-24(23)26)30-28(33)22-12-8-6-7-11-19(22)2/h6-7,9-16,20-21,27,31H,5,8,17-18H2,1-4H3,(H,30,33)/t20-,21?,27?/m1/s1.
What are the key properties of ethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
ethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 537.68 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3,5-dimethyl-4-[[4-[(7-methylcyclohepta-1,4,6-triene-1-carbonyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 142919211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).