1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea

C22H24N4O — CID 10546453

IUPAC1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea
SMILESO=C(Nc1nccc2ccccc12)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4O/c27-22(25-21-20-9-5-4-8-18(20)10-13-23-21)24-19-11-14-26(15-12-19)16-17-6-2-1-3-7-17/h1-10,13,19H,11-12,14-16H2,(H2,23,24,25,27)
InChIKeyFDQXLORJWMWFGU-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.02
Rot. Bonds4

About 1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea

1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea (PubChem CID 10546453) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea
PubChem CID10546453
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea
SMILESO=C(Nc1nccc2ccccc12)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4O/c27-22(25-21-20-9-5-4-8-18(20)10-13-23-21)24-19-11-14-26(15-12-19)16-17-6-2-1-3-7-17/h1-10,13,19H,11-12,14-16H2,(H2,23,24,25,27)
InChIKeyFDQXLORJWMWFGU-UHFFFAOYSA-N
XLogP4.02
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea (CID 10546453) is 1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea is O=C(Nc1nccc2ccccc12)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea?
The InChIKey is FDQXLORJWMWFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c27-22(25-21-20-9-5-4-8-18(20)10-13-23-21)24-19-11-14-26(15-12-19)16-17-6-2-1-3-7-17/h1-10,13,19H,11-12,14-16H2,(H2,23,24,25,27).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea?
1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea has a molecular weight of 360.46 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-isoquinolin-1-ylurea is sourced from PubChem (CID 10546453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).