N-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide

C23H29N3O3S — CID 5308314

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIInChI=1S/C23H29N3O3S/c27-23(25-15-13-18-7-2-1-3-8-18)20-11-6-16-26(17-20)30(28,29)21-12-4-9-19-10-5-14-24-22(19)21/h4-5,7,9-10,12,14,20H,1-3,6,8,11,13,15-17H2,(H,25,27)
InChIKeyAOULUDBWBQBNHI-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.64
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide (PubChem CID 5308314) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
PubChem CID5308314
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIInChI=1S/C23H29N3O3S/c27-23(25-15-13-18-7-2-1-3-8-18)20-11-6-16-26(17-20)30(28,29)21-12-4-9-19-10-5-14-24-22(19)21/h4-5,7,9-10,12,14,20H,1-3,6,8,11,13,15-17H2,(H,25,27)
InChIKeyAOULUDBWBQBNHI-UHFFFAOYSA-N
XLogP3.64
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide (CID 5308314) is N-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide is O=C(NCCC1=CCCCC1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is AOULUDBWBQBNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c27-23(25-15-13-18-7-2-1-3-8-18)20-11-6-16-26(17-20)30(28,29)21-12-4-9-19-10-5-14-24-22(19)21/h4-5,7,9-10,12,14,20H,1-3,6,8,11,13,15-17H2,(H,25,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 5308314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).