1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride

C28H32ClN5O — CID 44533573

IUPAC1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)Nc3cnc4ccccc4c3)CC1)C2
InChIInChI=1S/C28H31N5O.ClH/c29-17-21-5-8-24-19-33(14-12-22(24)15-21)13-11-20-6-9-25(10-7-20)31-28(34)32-26-16-23-3-1-2-4-27(23)30-18-26;/h1-5,8,15-16,18,20,25H,6-7,9-14,19H2,(H2,31,32,34);1H
InChIKeyZRSSXECFKDDNIQ-UHFFFAOYSA-N
MW490.05 g/mol
LogP5.66
Rot. Bonds5

About 1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride

1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride (PubChem CID 44533573) has the molecular formula C28H32ClN5O and a molecular weight of 490.05 g/mol. Its IUPAC name is 1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride
PubChem CID44533573
Molecular FormulaC28H32ClN5O
Molecular Weight490.05 g/mol
Exact Mass489.23
IUPAC Name1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)Nc3cnc4ccccc4c3)CC1)C2
InChIInChI=1S/C28H31N5O.ClH/c29-17-21-5-8-24-19-33(14-12-22(24)15-21)13-11-20-6-9-25(10-7-20)31-28(34)32-26-16-23-3-1-2-4-27(23)30-18-26;/h1-5,8,15-16,18,20,25H,6-7,9-14,19H2,(H2,31,32,34);1H
InChIKeyZRSSXECFKDDNIQ-UHFFFAOYSA-N
XLogP5.66
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride?
The IUPAC name of 1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride (CID 44533573) is 1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride.
What is the SMILES notation for 1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride?
The canonical SMILES for 1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride is Cl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)Nc3cnc4ccccc4c3)CC1)C2.
What is the InChIKey of 1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride?
The InChIKey is ZRSSXECFKDDNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O.ClH/c29-17-21-5-8-24-19-33(14-12-22(24)15-21)13-11-20-6-9-25(10-7-20)31-28(34)32-26-16-23-3-1-2-4-27(23)30-18-26;/h1-5,8,15-16,18,20,25H,6-7,9-14,19H2,(H2,31,32,34);1H.
What are the key properties of 1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride?
1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride has a molecular weight of 490.05 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride is sourced from PubChem (CID 44533573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).