1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea

C28H28Cl2N4O2 — CID 5062114

IUPAC1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(C(=O)N2CCc3ccccc3C2)ccc1N1CCCCC1
InChIInChI=1S/C28H28Cl2N4O2/c29-23-10-9-22(17-24(23)30)31-28(36)32-25-16-20(8-11-26(25)33-13-4-1-5-14-33)27(35)34-15-12-19-6-2-3-7-21(19)18-34/h2-3,6-11,16-17H,1,4-5,12-15,18H2,(H2,31,32,36)
InChIKeyFYYFYTZIBJPZJQ-UHFFFAOYSA-N
MW523.46 g/mol
LogP6.83
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea

1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea (PubChem CID 5062114) has the molecular formula C28H28Cl2N4O2 and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea
PubChem CID5062114
Molecular FormulaC28H28Cl2N4O2
Molecular Weight523.46 g/mol
Exact Mass522.16
IUPAC Name1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(C(=O)N2CCc3ccccc3C2)ccc1N1CCCCC1
InChIInChI=1S/C28H28Cl2N4O2/c29-23-10-9-22(17-24(23)30)31-28(36)32-25-16-20(8-11-26(25)33-13-4-1-5-14-33)27(35)34-15-12-19-6-2-3-7-21(19)18-34/h2-3,6-11,16-17H,1,4-5,12-15,18H2,(H2,31,32,36)
InChIKeyFYYFYTZIBJPZJQ-UHFFFAOYSA-N
XLogP6.83
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea with MolForge

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]urea
CID 1064229
3,4-dichloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 16573557
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
N-(2-chlorophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109047922
3,4-dihydro-1H-isoquinolin-2-yl-(5-piperidin-1-yl-3-pyridinyl)methanone
CID 109226477
3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 3949751
2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326597
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-phenylurea
CID 1064216
3,4-dichloro-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 960458
N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326445
[2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109172358
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinylphenyl)methanone
CID 62249019

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea (CID 5062114) is 1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(C(=O)N2CCc3ccccc3C2)ccc1N1CCCCC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea?
The InChIKey is FYYFYTZIBJPZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2/c29-23-10-9-22(17-24(23)30)31-28(36)32-25-16-20(8-11-26(25)33-13-4-1-5-14-33)27(35)34-15-12-19-6-2-3-7-21(19)18-34/h2-3,6-11,16-17H,1,4-5,12-15,18H2,(H2,31,32,36).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea?
1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea has a molecular weight of 523.46 g/mol, XLogP of 6.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea is sourced from PubChem (CID 5062114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).