methyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate

C24H27N3O4 — CID 176505870

IUPACmethyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CC(O)COc2ccc(-c3ccncc3)c3ccccc23)CC1
InChIInChI=1S/C24H27N3O4/c1-30-24(29)27-14-12-26(13-15-27)16-19(28)17-31-23-7-6-20(18-8-10-25-11-9-18)21-4-2-3-5-22(21)23/h2-11,19,28H,12-17H2,1H3
InChIKeyNHEGTCYYKFKKRG-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.03
Rot. Bonds6

About methyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate

methyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate (PubChem CID 176505870) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate
PubChem CID176505870
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CC(O)COc2ccc(-c3ccncc3)c3ccccc23)CC1
InChIInChI=1S/C24H27N3O4/c1-30-24(29)27-14-12-26(13-15-27)16-19(28)17-31-23-7-6-20(18-8-10-25-11-9-18)21-4-2-3-5-22(21)23/h2-11,19,28H,12-17H2,1H3
InChIKeyNHEGTCYYKFKKRG-UHFFFAOYSA-N
XLogP3.03
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]piperazine-1-carboxylate
CID 27646446
1-piperidin-1-yl-3-(2-pyridin-4-ylphenoxy)propan-2-ol
CID 45200033
1-(4-phenylnaphthalen-1-yl)oxy-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-2-ol
CID 176505165
methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate
CID 172666073
3-[4-[2-hydroxy-3-[4-(3-hydroxypropyl)piperazin-1-yl]propoxy]naphthalen-1-yl]phenol
CID 176506893
ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 4728847
N-(2,6-dimethoxyphenyl)-2-[4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 169439062
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
cyclopropyl-[4-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]methanone
CID 2535934
ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate
CID 7058825
hydron;1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-phenoxyethanone;chloride
CID 649806
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 120704605

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate (CID 176505870) is methyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate is COC(=O)N1CCN(CC(O)COc2ccc(-c3ccncc3)c3ccccc23)CC1.
What is the InChIKey of methyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate?
The InChIKey is NHEGTCYYKFKKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-30-24(29)27-14-12-26(13-15-27)16-19(28)17-31-23-7-6-20(18-8-10-25-11-9-18)21-4-2-3-5-22(21)23/h2-11,19,28H,12-17H2,1H3.
What are the key properties of methyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate?
methyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-hydroxy-3-(4-pyridin-4-ylnaphthalen-1-yl)oxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 176505870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).