7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one

C27H35N3O3 — CID 165027304

IUPAC7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one
SMILESC#CC1=C(N2CCC(C)(OC)CC2)c2nc(C(=O)CCC3CCN(C)CC3)ccc2CC1=O
InChIInChI=1S/C27H35N3O3/c1-5-21-24(32)18-20-7-8-22(23(31)9-6-19-10-14-29(3)15-11-19)28-25(20)26(21)30-16-12-27(2,33-4)13-17-30/h1,7-8,19H,6,9-18H2,2-4H3
InChIKeyZHNIJUBMHIFPIO-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.36
Rot. Bonds6

About 7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one

7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one (PubChem CID 165027304) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one.

Molecular Properties

Compound Name7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one
PubChem CID165027304
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one
SMILESC#CC1=C(N2CCC(C)(OC)CC2)c2nc(C(=O)CCC3CCN(C)CC3)ccc2CC1=O
InChIInChI=1S/C27H35N3O3/c1-5-21-24(32)18-20-7-8-22(23(31)9-6-19-10-14-29(3)15-11-19)28-25(20)26(21)30-16-12-27(2,33-4)13-17-30/h1,7-8,19H,6,9-18H2,2-4H3
InChIKeyZHNIJUBMHIFPIO-UHFFFAOYSA-N
XLogP3.36
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one
CID 165036399
3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one
CID 165083479
7-ethyl-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile
CID 163949889
7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile
CID 163616428
1-(4-tert-butylphenyl)-3-(1-methylpiperidin-4-yl)propan-1-one
CID 147617765
7-cyano-8-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-6-oxo-5H-1,5-naphthyridine-2-carboxamide
CID 164708389
3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one
CID 159464532
6-acetyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,5-naphthyridine-3-carbonitrile
CID 155119085
[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile
CID 165099839
7-cyano-8-(4-methoxy-4-methylpiperidin-1-yl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-5H-1,5-naphthyridine-2-carboxamide
CID 164708366
N-(5-bromo-2-pyridinyl)-3-(1-methylpiperidin-4-yl)propanamide
CID 115274071
1-[6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-3-(1-methylpiperidin-4-yl)propan-1-one;hydrochloride
CID 67404006

Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one?
The IUPAC name of 7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one (CID 165027304) is 7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one.
What is the SMILES notation for 7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one?
The canonical SMILES for 7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one is C#CC1=C(N2CCC(C)(OC)CC2)c2nc(C(=O)CCC3CCN(C)CC3)ccc2CC1=O.
What is the InChIKey of 7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one?
The InChIKey is ZHNIJUBMHIFPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-5-21-24(32)18-20-7-8-22(23(31)9-6-19-10-14-29(3)15-11-19)28-25(20)26(21)30-16-12-27(2,33-4)13-17-30/h1,7-8,19H,6,9-18H2,2-4H3.
What are the key properties of 7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one?
7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one has a molecular weight of 449.60 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one is sourced from PubChem (CID 165027304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).