1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol

C29H33N3O2 — CID 11751440

IUPAC1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C29H33N3O2/c33-26-3-1-2-25(19-26)32-13-12-23-18-27(34)10-11-28(23)29(32)22-6-8-24(9-7-22)31-16-14-30(15-17-31)20-21-4-5-21/h1-3,6-11,18-19,21,29,33-34H,4-5,12-17,20H2
InChIKeyRKEFNNDFHCTSIV-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.78
Rot. Bonds5

About 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol

1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 11751440) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID11751440
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C29H33N3O2/c33-26-3-1-2-25(19-26)32-13-12-23-18-27(34)10-11-28(23)29(32)22-6-8-24(9-7-22)31-16-14-30(15-17-31)20-21-4-5-21/h1-3,6-11,18-19,21,29,33-34H,4-5,12-17,20H2
InChIKeyRKEFNNDFHCTSIV-UHFFFAOYSA-N
XLogP4.78
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol (CID 11751440) is 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol is Oc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(CC4CC4)CC3)cc2)c1.
What is the InChIKey of 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is RKEFNNDFHCTSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c33-26-3-1-2-25(19-26)32-13-12-23-18-27(34)10-11-28(23)29(32)22-6-8-24(9-7-22)31-16-14-30(15-17-31)20-21-4-5-21/h1-3,6-11,18-19,21,29,33-34H,4-5,12-17,20H2.
What are the key properties of 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 455.60 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(3-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 11751440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).