N-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide

C30H33N3O5S — CID 90447758

IUPACN-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide
SMILESC=C/C=C(C(=O)N1CCC(O)(Cc2ccccc2)CC1)\C(=C/CNS(=O)(=O)c1cccc2cccnc12)OC
InChIInChI=1S/C30H33N3O5S/c1-3-9-25(29(34)33-20-16-30(35,17-21-33)22-23-10-5-4-6-11-23)26(38-2)15-19-32-39(36,37)27-14-7-12-24-13-8-18-31-28(24)27/h3-15,18,32,35H,1,16-17,19-22H2,2H3/b25-9+,26-15+
InChIKeyQVSAPIAYUOPBBJ-JTVXICFHSA-N
MW547.68 g/mol
LogP3.75
Rot. Bonds10

About N-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide

N-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide (PubChem CID 90447758) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is N-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide
PubChem CID90447758
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC NameN-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide
SMILESC=C/C=C(C(=O)N1CCC(O)(Cc2ccccc2)CC1)\C(=C/CNS(=O)(=O)c1cccc2cccnc12)OC
InChIInChI=1S/C30H33N3O5S/c1-3-9-25(29(34)33-20-16-30(35,17-21-33)22-23-10-5-4-6-11-23)26(38-2)15-19-32-39(36,37)27-14-7-12-24-13-8-18-31-28(24)27/h3-15,18,32,35H,1,16-17,19-22H2,2H3/b25-9+,26-15+
InChIKeyQVSAPIAYUOPBBJ-JTVXICFHSA-N
XLogP3.75
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide?
The IUPAC name of N-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide (CID 90447758) is N-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide is C=C/C=C(C(=O)N1CCC(O)(Cc2ccccc2)CC1)\C(=C/CNS(=O)(=O)c1cccc2cccnc12)OC.
What is the InChIKey of N-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide?
The InChIKey is QVSAPIAYUOPBBJ-JTVXICFHSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-3-9-25(29(34)33-20-16-30(35,17-21-33)22-23-10-5-4-6-11-23)26(38-2)15-19-32-39(36,37)27-14-7-12-24-13-8-18-31-28(24)27/h3-15,18,32,35H,1,16-17,19-22H2,2H3/b25-9+,26-15+.
What are the key properties of N-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide?
N-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide has a molecular weight of 547.68 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyhepta-2,4,6-trienyl]quinoline-8-sulfonamide is sourced from PubChem (CID 90447758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).