N-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C27H26N4O5S — CID 90447730

IUPACN-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cccnc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C27H26N4O5S/c1-36-22-7-4-16-29-25(22)27(33)13-17-31(18-14-27)26(32)20-9-11-21(12-10-20)30-37(34,35)23-8-2-5-19-6-3-15-28-24(19)23/h2-12,15-16,30,33H,13-14,17-18H2,1H3
InChIKeyOYOHVJCQWUQPQO-UHFFFAOYSA-N
MW518.60 g/mol
LogP3.56
Rot. Bonds6

About N-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 90447730) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID90447730
Molecular FormulaC27H26N4O5S
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC NameN-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cccnc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C27H26N4O5S/c1-36-22-7-4-16-29-25(22)27(33)13-17-31(18-14-27)26(32)20-9-11-21(12-10-20)30-37(34,35)23-8-2-5-19-6-3-15-28-24(19)23/h2-12,15-16,30,33H,13-14,17-18H2,1H3
InChIKeyOYOHVJCQWUQPQO-UHFFFAOYSA-N
XLogP3.56
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 90447730) is N-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cccnc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is OYOHVJCQWUQPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-36-22-7-4-16-29-25(22)27(33)13-17-31(18-14-27)26(32)20-9-11-21(12-10-20)30-37(34,35)23-8-2-5-19-6-3-15-28-24(19)23/h2-12,15-16,30,33H,13-14,17-18H2,1H3.
What are the key properties of N-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 518.60 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 90447730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).