5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile

C26H26N4O5S — CID 123736005

IUPAC5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccnc3ccc(OC4CCN(C(=O)C5CCS(=O)(=O)CC5)C4)cc23)cc1C#N
InChIInChI=1S/C26H26N4O5S/c1-34-25-18(14-27)12-19(15-29-25)22-4-8-28-24-3-2-20(13-23(22)24)35-21-5-9-30(16-21)26(31)17-6-10-36(32,33)11-7-17/h2-4,8,12-13,15,17,21H,5-7,9-11,16H2,1H3
InChIKeyGIBBDDQDWAXJQK-UHFFFAOYSA-N
MW506.58 g/mol
LogP2.98
Rot. Bonds5

About 5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile

5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile (PubChem CID 123736005) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile
PubChem CID123736005
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Name5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccnc3ccc(OC4CCN(C(=O)C5CCS(=O)(=O)CC5)C4)cc23)cc1C#N
InChIInChI=1S/C26H26N4O5S/c1-34-25-18(14-27)12-19(15-29-25)22-4-8-28-24-3-2-20(13-23(22)24)35-21-5-9-30(16-21)26(31)17-6-10-36(32,33)11-7-17/h2-4,8,12-13,15,17,21H,5-7,9-11,16H2,1H3
InChIKeyGIBBDDQDWAXJQK-UHFFFAOYSA-N
XLogP2.98
TPSA122.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-methoxy-5-[2-(methylideneamino)-6-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carbonitrile
CID 123147235
6-methoxy-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002458
2-methoxy-5-[4-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile
CID 56650872
cyclopropyl-[4-[4-(6-methoxyquinolin-7-yl)phenoxy]piperidin-1-yl]methanone
CID 155010934
4-[3-(3-methoxypyrazin-2-yl)oxypyrrolidine-1-carbonyl]cyclohexan-1-one
CID 90637078
4-(4-chloroquinolin-6-yl)oxypiperidine-1-carboxylic acid
CID 121318195
4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-3-yl]oxypyridine-2-carboxamide
CID 122256655
6-methoxy-4-(1-methylpyrrolidin-3-yl)oxyquinoline
CID 126953937
methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate
CID 133273498
cyclopropyl-(3-pyrimidin-2-yloxypyrrolidin-1-yl)methanone
CID 122243258
3-[(4-cyano-3-pyridinyl)oxy]pyrrolidine-1-carboxylic acid
CID 139331666
7-methoxy-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002491

Frequently Asked Questions

What is the IUPAC name of 5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile (CID 123736005) is 5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile is COc1ncc(-c2ccnc3ccc(OC4CCN(C(=O)C5CCS(=O)(=O)CC5)C4)cc23)cc1C#N.
What is the InChIKey of 5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile?
The InChIKey is GIBBDDQDWAXJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-34-25-18(14-27)12-19(15-29-25)22-4-8-28-24-3-2-20(13-23(22)24)35-21-5-9-30(16-21)26(31)17-6-10-36(32,33)11-7-17/h2-4,8,12-13,15,17,21H,5-7,9-11,16H2,1H3.
What are the key properties of 5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile?
5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile has a molecular weight of 506.58 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]oxyquinolin-4-yl]-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 123736005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).