1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea

C26H33N5O — CID 86869170

IUPAC1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea
SMILESCCC(CNC(=O)NC1CCN(c2ccc(C#N)cc2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C26H33N5O/c1-2-24(31-14-11-21-5-3-4-6-22(21)19-31)18-28-26(32)29-23-12-15-30(16-13-23)25-9-7-20(17-27)8-10-25/h3-10,23-24H,2,11-16,18-19H2,1H3,(H2,28,29,32)
InChIKeyFKGQGCANQRWLEG-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.66
Rot. Bonds6

About 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea

1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea (PubChem CID 86869170) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea.

Molecular Properties

Compound Name1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea
PubChem CID86869170
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea
SMILESCCC(CNC(=O)NC1CCN(c2ccc(C#N)cc2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C26H33N5O/c1-2-24(31-14-11-21-5-3-4-6-22(21)19-31)18-28-26(32)29-23-12-15-30(16-13-23)25-9-7-20(17-27)8-10-25/h3-10,23-24H,2,11-16,18-19H2,1H3,(H2,28,29,32)
InChIKeyFKGQGCANQRWLEG-UHFFFAOYSA-N
XLogP3.66
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea with MolForge

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Related Compounds

1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea
CID 111337334
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974938
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119850416
1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea
CID 86880901
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627
1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide
CID 46414357
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55610847
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
CID 39672665
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-phenylcyclobutane-1-carboxamide
CID 55610943
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea?
The IUPAC name of 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea (CID 86869170) is 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea.
What is the SMILES notation for 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea?
The canonical SMILES for 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea is CCC(CNC(=O)NC1CCN(c2ccc(C#N)cc2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea?
The InChIKey is FKGQGCANQRWLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-2-24(31-14-11-21-5-3-4-6-22(21)19-31)18-28-26(32)29-23-12-15-30(16-13-23)25-9-7-20(17-27)8-10-25/h3-10,23-24H,2,11-16,18-19H2,1H3,(H2,28,29,32).
What are the key properties of 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea?
1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea has a molecular weight of 431.58 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]urea is sourced from PubChem (CID 86869170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).