2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol

C25H30N2O4 — CID 29105173

IUPAC2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol
SMILESCOc1cccc(C(c2ccc3c(OC)cccc3c2O)N2CCN(C)CC2)c1OC
InChIInChI=1S/C25H30N2O4/c1-26-13-15-27(16-14-26)23(20-8-6-10-22(30-3)25(20)31-4)19-12-11-17-18(24(19)28)7-5-9-21(17)29-2/h5-12,23,28H,13-16H2,1-4H3
InChIKeyQNKYBIGRSDDRSM-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.91
Rot. Bonds6

About 2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol

2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol (PubChem CID 29105173) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol.

Molecular Properties

Compound Name2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol
PubChem CID29105173
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol
SMILESCOc1cccc(C(c2ccc3c(OC)cccc3c2O)N2CCN(C)CC2)c1OC
InChIInChI=1S/C25H30N2O4/c1-26-13-15-27(16-14-26)23(20-8-6-10-22(30-3)25(20)31-4)19-12-11-17-18(24(19)28)7-5-9-21(17)29-2/h5-12,23,28H,13-16H2,1-4H3
InChIKeyQNKYBIGRSDDRSM-UHFFFAOYSA-N
XLogP3.91
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-[(S)-(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]naphthalen-1-ol
CID 29105469
2-(2,3-dimethoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine
CID 43209293
2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol
CID 1112677
1-[(2,4-difluorophenyl)-(2,3-dimethoxyphenyl)methyl]piperazine
CID 3831284
1-[(2,3-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperazine
CID 3890926
1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241750
1-[(2,3-dimethoxyphenyl)-thiophen-3-ylmethyl]piperazine
CID 3765219
1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5159429
1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1448937
1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperazine
CID 3834286
1-[(5-chloro-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4007613
4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline
CID 3750378

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol?
The IUPAC name of 2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol (CID 29105173) is 2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol.
What is the SMILES notation for 2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol?
The canonical SMILES for 2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol is COc1cccc(C(c2ccc3c(OC)cccc3c2O)N2CCN(C)CC2)c1OC.
What is the InChIKey of 2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol?
The InChIKey is QNKYBIGRSDDRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-26-13-15-27(16-14-26)23(20-8-6-10-22(30-3)25(20)31-4)19-12-11-17-18(24(19)28)7-5-9-21(17)29-2/h5-12,23,28H,13-16H2,1-4H3.
What are the key properties of 2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol?
2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol has a molecular weight of 422.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol is sourced from PubChem (CID 29105173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).