N-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide

C31H43N3O5S — CID 99736939

IUPACN-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide
SMILESCCn1cc(C(=O)N(C[C@@H]2CC=CCC2)C[C@@H]2CCCO2)c(=O)c2cc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)ccc21
InChIInChI=1S/C31H43N3O5S/c1-4-32-21-28(31(36)33(20-25-11-8-14-39-25)19-24-9-6-5-7-10-24)30(35)27-16-26(12-13-29(27)32)40(37,38)34-17-22(2)15-23(3)18-34/h5-6,12-13,16,21-25H,4,7-11,14-15,17-20H2,1-3H3/t22-,23+,24-,25+/m1/s1
InChIKeyHREZFKATTPPABQ-RCTAOEEJSA-N
MW569.77 g/mol
LogP4.67
Rot. Bonds8

About N-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide

N-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide (PubChem CID 99736939) has the molecular formula C31H43N3O5S and a molecular weight of 569.77 g/mol. Its IUPAC name is N-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide
PubChem CID99736939
Molecular FormulaC31H43N3O5S
Molecular Weight569.77 g/mol
Exact Mass569.29
IUPAC NameN-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide
SMILESCCn1cc(C(=O)N(C[C@@H]2CC=CCC2)C[C@@H]2CCCO2)c(=O)c2cc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)ccc21
InChIInChI=1S/C31H43N3O5S/c1-4-32-21-28(31(36)33(20-25-11-8-14-39-25)19-24-9-6-5-7-10-24)30(35)27-16-26(12-13-29(27)32)40(37,38)34-17-22(2)15-23(3)18-34/h5-6,12-13,16,21-25H,4,7-11,14-15,17-20H2,1-3H3/t22-,23+,24-,25+/m1/s1
InChIKeyHREZFKATTPPABQ-RCTAOEEJSA-N
XLogP4.67
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.77
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide?
The IUPAC name of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide (CID 99736939) is N-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide?
The canonical SMILES for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide is CCn1cc(C(=O)N(C[C@@H]2CC=CCC2)C[C@@H]2CCCO2)c(=O)c2cc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)ccc21.
What is the InChIKey of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide?
The InChIKey is HREZFKATTPPABQ-RCTAOEEJSA-N. The full InChI is InChI=1S/C31H43N3O5S/c1-4-32-21-28(31(36)33(20-25-11-8-14-39-25)19-24-9-6-5-7-10-24)30(35)27-16-26(12-13-29(27)32)40(37,38)34-17-22(2)15-23(3)18-34/h5-6,12-13,16,21-25H,4,7-11,14-15,17-20H2,1-3H3/t22-,23+,24-,25+/m1/s1.
What are the key properties of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide?
N-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide has a molecular weight of 569.77 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-ethyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide is sourced from PubChem (CID 99736939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).