[2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C22H23N3O3 — CID 136628792

IUPAC[2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(-c3ccc4c(CO)c(O)ccc4c3)c2)CC1
InChIInChI=1S/C22H23N3O3/c1-24-8-10-25(11-9-24)22(28)17-6-7-23-20(13-17)16-2-4-18-15(12-16)3-5-21(27)19(18)14-26/h2-7,12-13,26-27H,8-11,14H2,1H3
InChIKeyPBNOVJQDOGUOPP-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.49
Rot. Bonds3

About [2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 136628792) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID136628792
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(-c3ccc4c(CO)c(O)ccc4c3)c2)CC1
InChIInChI=1S/C22H23N3O3/c1-24-8-10-25(11-9-24)22(28)17-6-7-23-20(13-17)16-2-4-18-15(12-16)3-5-21(27)19(18)14-26/h2-7,12-13,26-27H,8-11,14H2,1H3
InChIKeyPBNOVJQDOGUOPP-UHFFFAOYSA-N
XLogP2.49
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 136628792) is [2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccnc(-c3ccc4c(CO)c(O)ccc4c3)c2)CC1.
What is the InChIKey of [2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PBNOVJQDOGUOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-24-8-10-25(11-9-24)22(28)17-6-7-23-20(13-17)16-2-4-18-15(12-16)3-5-21(27)19(18)14-26/h2-7,12-13,26-27H,8-11,14H2,1H3.
What are the key properties of [2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 377.44 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 136628792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).