4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol

C26H30ClNO3 — CID 45101948

IUPAC4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol
SMILESCOc1ccc2cc(C(O)CCN3CCC(O)(Cc4ccccc4)CC3)ccc2c1Cl
InChIInChI=1S/C26H30ClNO3/c1-31-24-10-8-20-17-21(7-9-22(20)25(24)27)23(29)11-14-28-15-12-26(30,13-16-28)18-19-5-3-2-4-6-19/h2-10,17,23,29-30H,11-16,18H2,1H3
InChIKeyATXUZVSWVVGJPF-UHFFFAOYSA-N
MW439.98 g/mol
LogP4.99
Rot. Bonds7

About 4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol

4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol (PubChem CID 45101948) has the molecular formula C26H30ClNO3 and a molecular weight of 439.98 g/mol. Its IUPAC name is 4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol.

Molecular Properties

Compound Name4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol
PubChem CID45101948
Molecular FormulaC26H30ClNO3
Molecular Weight439.98 g/mol
Exact Mass439.19
IUPAC Name4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol
SMILESCOc1ccc2cc(C(O)CCN3CCC(O)(Cc4ccccc4)CC3)ccc2c1Cl
InChIInChI=1S/C26H30ClNO3/c1-31-24-10-8-20-17-21(7-9-22(20)25(24)27)23(29)11-14-28-15-12-26(30,13-16-28)18-19-5-3-2-4-6-19/h2-10,17,23,29-30H,11-16,18H2,1H3
InChIKeyATXUZVSWVVGJPF-UHFFFAOYSA-N
XLogP4.99
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.98
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol?
The IUPAC name of 4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol (CID 45101948) is 4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol.
What is the SMILES notation for 4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol?
The canonical SMILES for 4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol is COc1ccc2cc(C(O)CCN3CCC(O)(Cc4ccccc4)CC3)ccc2c1Cl.
What is the InChIKey of 4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol?
The InChIKey is ATXUZVSWVVGJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO3/c1-31-24-10-8-20-17-21(7-9-22(20)25(24)27)23(29)11-14-28-15-12-26(30,13-16-28)18-19-5-3-2-4-6-19/h2-10,17,23,29-30H,11-16,18H2,1H3.
What are the key properties of 4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol?
4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol has a molecular weight of 439.98 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[3-(5-chloro-6-methoxynaphthalen-2-yl)-3-hydroxypropyl]piperidin-4-ol is sourced from PubChem (CID 45101948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).