(4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone

C37H39N3O5 — CID 10282312

IUPAC(4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCc3ccccc3C2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C37H39N3O5/c1-43-31-24-29(25-32(44-2)35(31)45-3)36(41)40-19-18-26-12-10-11-17-30(26)34(40)37(42)39-22-20-38(21-23-39)33(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-17,24-25,33-34H,18-23H2,1-3H3
InChIKeyMPPZXDROIUXTJM-UHFFFAOYSA-N
MW605.74 g/mol
LogP5.39
Rot. Bonds8

About (4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone (PubChem CID 10282312) has the molecular formula C37H39N3O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone
PubChem CID10282312
Molecular FormulaC37H39N3O5
Molecular Weight605.74 g/mol
Exact Mass605.29
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCc3ccccc3C2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C37H39N3O5/c1-43-31-24-29(25-32(44-2)35(31)45-3)36(41)40-19-18-26-12-10-11-17-30(26)34(40)37(42)39-22-20-38(21-23-39)33(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-17,24-25,33-34H,18-23H2,1-3H3
InChIKeyMPPZXDROIUXTJM-UHFFFAOYSA-N
XLogP5.39
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone (CID 10282312) is (4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone is COc1cc(C(=O)N2CCc3ccccc3C2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone?
The InChIKey is MPPZXDROIUXTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O5/c1-43-31-24-29(25-32(44-2)35(31)45-3)36(41)40-19-18-26-12-10-11-17-30(26)34(40)37(42)39-22-20-38(21-23-39)33(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-17,24-25,33-34H,18-23H2,1-3H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone has a molecular weight of 605.74 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone is sourced from PubChem (CID 10282312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).