3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide

C25H32N4O3 — CID 163727840

IUPAC3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide
SMILESC#Cc1c(N2CCC(C)(OC)CC2)c2cc(C(=O)NCCN3CCCC3)ccc2[nH]c1=O
InChIInChI=1S/C25H32N4O3/c1-4-19-22(29-14-9-25(2,32-3)10-15-29)20-17-18(7-8-21(20)27-24(19)31)23(30)26-11-16-28-12-5-6-13-28/h1,7-8,17H,5-6,9-16H2,2-3H3,(H,26,30)(H,27,31)
InChIKeyJLRMZDUBLSQARZ-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.34
Rot. Bonds6

About 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide

3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide (PubChem CID 163727840) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide.

Molecular Properties

Compound Name3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide
PubChem CID163727840
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide
SMILESC#Cc1c(N2CCC(C)(OC)CC2)c2cc(C(=O)NCCN3CCCC3)ccc2[nH]c1=O
InChIInChI=1S/C25H32N4O3/c1-4-19-22(29-14-9-25(2,32-3)10-15-29)20-17-18(7-8-21(20)27-24(19)31)23(30)26-11-16-28-12-5-6-13-28/h1,7-8,17H,5-6,9-16H2,2-3H3,(H,26,30)(H,27,31)
InChIKeyJLRMZDUBLSQARZ-UHFFFAOYSA-N
XLogP2.34
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide
CID 166985833
3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-1,7-naphthyridine-6-carboxamide
CID 138518224
7-cyano-8-(4-methoxy-4-methylpiperidin-1-yl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-5H-1,5-naphthyridine-2-carboxamide
CID 164708366
4-(6-azaspiro[2.5]octan-6-yl)-3-cyano-N-(2-methoxyethyl)-2-oxo-1H-quinoline-6-carboxamide
CID 154993590
3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one
CID 163958594
6-ethyl-3-ethynyl-7-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one
CID 163958592
4-(6-azaspiro[2.5]octan-6-yl)-N-(azetidin-3-yl)-3-cyano-2-oxo-1H-quinoline-6-carboxamide
CID 166985671
3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-1,5-naphthyridin-2-one
CID 164998222
ethane;molecular hydrogen;N-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 156841300
3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one
CID 163828931
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
N-(3-piperidin-1-ylpropyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 35377516

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide?
The IUPAC name of 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide (CID 163727840) is 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide.
What is the SMILES notation for 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide?
The canonical SMILES for 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide is C#Cc1c(N2CCC(C)(OC)CC2)c2cc(C(=O)NCCN3CCCC3)ccc2[nH]c1=O.
What is the InChIKey of 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide?
The InChIKey is JLRMZDUBLSQARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-4-19-22(29-14-9-25(2,32-3)10-15-29)20-17-18(7-8-21(20)27-24(19)31)23(30)26-11-16-28-12-5-6-13-28/h1,7-8,17H,5-6,9-16H2,2-3H3,(H,26,30)(H,27,31).
What are the key properties of 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide?
3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide is sourced from PubChem (CID 163727840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).