2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide

C26H34N4O4S — CID 140558006

IUPAC2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(-c2ccc(C)[nH]c2=O)c2ncc(N3CC[C@@H](CCS(N)(=O)=O)C3)cc12
InChIInChI=1S/C26H34N4O4S/c1-16-6-7-19(25(31)29-16)20-13-22(26(2,3)4)24(34-5)21-12-18(14-28-23(20)21)30-10-8-17(15-30)9-11-35(27,32)33/h6-7,12-14,17H,8-11,15H2,1-5H3,(H,29,31)(H2,27,32,33)/t17-/m0/s1
InChIKeySQIKBVMDCWVGAK-KRWDZBQOSA-N
MW498.65 g/mol
LogP3.71
Rot. Bonds6

About 2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide

2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 140558006) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide
PubChem CID140558006
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(-c2ccc(C)[nH]c2=O)c2ncc(N3CC[C@@H](CCS(N)(=O)=O)C3)cc12
InChIInChI=1S/C26H34N4O4S/c1-16-6-7-19(25(31)29-16)20-13-22(26(2,3)4)24(34-5)21-12-18(14-28-23(20)21)30-10-8-17(15-30)9-11-35(27,32)33/h6-7,12-14,17H,8-11,15H2,1-5H3,(H,29,31)(H2,27,32,33)/t17-/m0/s1
InChIKeySQIKBVMDCWVGAK-KRWDZBQOSA-N
XLogP3.71
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of 2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide (CID 140558006) is 2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for 2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for 2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide is COc1c(C(C)(C)C)cc(-c2ccc(C)[nH]c2=O)c2ncc(N3CC[C@@H](CCS(N)(=O)=O)C3)cc12.
What is the InChIKey of 2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is SQIKBVMDCWVGAK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-16-6-7-19(25(31)29-16)20-13-22(26(2,3)4)24(34-5)21-12-18(14-28-23(20)21)30-10-8-17(15-30)9-11-35(27,32)33/h6-7,12-14,17H,8-11,15H2,1-5H3,(H,29,31)(H2,27,32,33)/t17-/m0/s1.
What are the key properties of 2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide?
2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 498.65 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 140558006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).