2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol

C30H36N2O3 — CID 13179535

IUPAC2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESCOc1cc2c(cc1OC)C(O)C(CN1CCN(C(c3ccccc3)c3ccccc3)CC1)CC2
InChIInChI=1S/C30H36N2O3/c1-34-27-19-24-13-14-25(30(33)26(24)20-28(27)35-2)21-31-15-17-32(18-16-31)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,19-20,25,29-30,33H,13-18,21H2,1-2H3
InChIKeyNHZIVFFGPWTFCI-UHFFFAOYSA-N
MW472.63 g/mol
LogP4.71
Rot. Bonds7

About 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol

2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol (PubChem CID 13179535) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
PubChem CID13179535
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESCOc1cc2c(cc1OC)C(O)C(CN1CCN(C(c3ccccc3)c3ccccc3)CC1)CC2
InChIInChI=1S/C30H36N2O3/c1-34-27-19-24-13-14-25(30(33)26(24)20-28(27)35-2)21-31-15-17-32(18-16-31)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,19-20,25,29-30,33H,13-18,21H2,1-2H3
InChIKeyNHZIVFFGPWTFCI-UHFFFAOYSA-N
XLogP4.71
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol with MolForge

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Related Compounds

6,7-dimethoxy-2-methyl-1-(1-phenylpropyl)-3,4-dihydro-1H-isoquinoline
CID 23621618
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione
CID 101499245
1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 3072700
1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine
CID 34180767
(1R,2R)-2-fluoro-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102581566
2-(4-benzhydrylpiperazin-1-yl)-1-(2,4-dimethoxyphenyl)ethanol
CID 10071478
(1R)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylethanol
CID 40758909
(1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 101229279
1-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-4-methylpiperazine
CID 161491194
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-phenylmethanol;hydrochloride
CID 141227263

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol?
The IUPAC name of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol (CID 13179535) is 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol.
What is the SMILES notation for 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol?
The canonical SMILES for 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol is COc1cc2c(cc1OC)C(O)C(CN1CCN(C(c3ccccc3)c3ccccc3)CC1)CC2.
What is the InChIKey of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol?
The InChIKey is NHZIVFFGPWTFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-34-27-19-24-13-14-25(30(33)26(24)20-28(27)35-2)21-31-15-17-32(18-16-31)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,19-20,25,29-30,33H,13-18,21H2,1-2H3.
What are the key properties of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol?
2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol has a molecular weight of 472.63 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 13179535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).