[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

C28H32N4O — CID 146641802

IUPAC[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CC(N1CCc3ccccc3C1)CC2)N1CCCCC1
InChIInChI=1S/C28H32N4O/c33-28(30-16-7-2-8-17-30)27-25-19-24(31-18-15-21-9-5-6-10-22(21)20-31)13-14-26(25)32(29-27)23-11-3-1-4-12-23/h1,3-6,9-12,24H,2,7-8,13-20H2
InChIKeyPCNLUAYPIKAKTI-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.41
Rot. Bonds3

About [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 146641802) has the molecular formula C28H32N4O and a molecular weight of 440.59 g/mol. Its IUPAC name is [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
PubChem CID146641802
Molecular FormulaC28H32N4O
Molecular Weight440.59 g/mol
Exact Mass440.26
IUPAC Name[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CC(N1CCc3ccccc3C1)CC2)N1CCCCC1
InChIInChI=1S/C28H32N4O/c33-28(30-16-7-2-8-17-30)27-25-19-24(31-18-15-21-9-5-6-10-22(21)20-31)13-14-26(25)32(29-27)23-11-3-1-4-12-23/h1,3-6,9-12,24H,2,7-8,13-20H2
InChIKeyPCNLUAYPIKAKTI-UHFFFAOYSA-N
XLogP4.41
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (CID 146641802) is [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is O=C(c1nn(-c2ccccc2)c2c1CC(N1CCc3ccccc3C1)CC2)N1CCCCC1.
What is the InChIKey of [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is PCNLUAYPIKAKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O/c33-28(30-16-7-2-8-17-30)27-25-19-24(31-18-15-21-9-5-6-10-22(21)20-31)13-14-26(25)32(29-27)23-11-3-1-4-12-23/h1,3-6,9-12,24H,2,7-8,13-20H2.
What are the key properties of [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 440.59 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 146641802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).