1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol

C20H27N3O2 — CID 70933158

IUPAC1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol
SMILESCN1CCN(C2CCN(c3ccc4ccc(O)c(CO)c4c3)C2)CC1
InChIInChI=1S/C20H27N3O2/c1-21-8-10-22(11-9-21)17-6-7-23(13-17)16-4-2-15-3-5-20(25)19(14-24)18(15)12-16/h2-5,12,17,24-25H,6-11,13-14H2,1H3
InChIKeyJXAVQQFAFDLNKR-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.86
Rot. Bonds3

About 1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol

1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol (PubChem CID 70933158) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol.

Molecular Properties

Compound Name1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol
PubChem CID70933158
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol
SMILESCN1CCN(C2CCN(c3ccc4ccc(O)c(CO)c4c3)C2)CC1
InChIInChI=1S/C20H27N3O2/c1-21-8-10-22(11-9-21)17-6-7-23(13-17)16-4-2-15-3-5-20(25)19(14-24)18(15)12-16/h2-5,12,17,24-25H,6-11,13-14H2,1H3
InChIKeyJXAVQQFAFDLNKR-UHFFFAOYSA-N
XLogP1.86
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol?
The IUPAC name of 1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol (CID 70933158) is 1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol.
What is the SMILES notation for 1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol?
The canonical SMILES for 1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol is CN1CCN(C2CCN(c3ccc4ccc(O)c(CO)c4c3)C2)CC1.
What is the InChIKey of 1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol?
The InChIKey is JXAVQQFAFDLNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-21-8-10-22(11-9-21)17-6-7-23(13-17)16-4-2-15-3-5-20(25)19(14-24)18(15)12-16/h2-5,12,17,24-25H,6-11,13-14H2,1H3.
What are the key properties of 1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol?
1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol has a molecular weight of 341.46 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-7-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]naphthalen-2-ol is sourced from PubChem (CID 70933158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).