butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone

C25H30N2O — CID 143724732

IUPACbutane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone
SMILESCCCC.O=C(c1cncc2ccccc12)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H20N2O.C4H10/c24-21(20-15-22-14-18-8-4-5-9-19(18)20)23-12-10-17(11-13-23)16-6-2-1-3-7-16;1-3-4-2/h1-9,14-15,17H,10-13H2;3-4H2,1-2H3
InChIKeyXMWQPZLMOYPAOI-UHFFFAOYSA-N
MW374.53 g/mol
LogP6.06
Rot. Bonds3

About butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone

butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone (PubChem CID 143724732) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Namebutane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone
PubChem CID143724732
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC Namebutane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone
SMILESCCCC.O=C(c1cncc2ccccc12)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H20N2O.C4H10/c24-21(20-15-22-14-18-8-4-5-9-19(18)20)23-12-10-17(11-13-23)16-6-2-1-3-7-16;1-3-4-2/h1-9,14-15,17H,10-13H2;3-4H2,1-2H3
InChIKeyXMWQPZLMOYPAOI-UHFFFAOYSA-N
XLogP6.06
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea
CID 72699869
(5-hydroxy-3-pyridinyl)-(4-phenylpiperidin-1-yl)methanone
CID 63859040
naphthalen-1-yl-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone
CID 1360777
(2-chloro-6-methyl-3-pyridinyl)-(4-phenylpiperidin-1-yl)methanone
CID 143724817
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-4-ylmethanone
CID 97246459
1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid
CID 120515002
1H-indazol-3-yl-(4-phenylpiperidin-1-yl)methanone
CID 143724811
1H-indazol-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 166207032
(2-phenylphenyl)-(4-pyridin-3-ylpiperidin-1-yl)methanone
CID 126469063
3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120529797
(3-methoxy-1-methylpyrazol-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 155954055
(2,5-dimethylthiophen-3-yl)-(4-phenylpiperidin-1-yl)methanone
CID 24660786

Frequently Asked Questions

What is the IUPAC name of butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone (CID 143724732) is butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone is CCCC.O=C(c1cncc2ccccc12)N1CCC(c2ccccc2)CC1.
What is the InChIKey of butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is XMWQPZLMOYPAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O.C4H10/c24-21(20-15-22-14-18-8-4-5-9-19(18)20)23-12-10-17(11-13-23)16-6-2-1-3-7-16;1-3-4-2/h1-9,14-15,17H,10-13H2;3-4H2,1-2H3.
What are the key properties of butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone?
butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 374.53 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 143724732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).