4-benzyl-1-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol

C26H30ClNO3 — CID 66572506

IUPAC4-benzyl-1-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol
SMILESCOc1ccc2cc([C@H](O)[C@H](C)N3CCC(O)(Cc4ccccc4)CC3)ccc2c1Cl
InChIInChI=1S/C26H30ClNO3/c1-18(28-14-12-26(30,13-15-28)17-19-6-4-3-5-7-19)25(29)21-8-10-22-20(16-21)9-11-23(31-2)24(22)27/h3-11,16,18,25,29-30H,12-15,17H2,1-2H3/t18-,25+/m0/s1
InChIKeyBONBIWJAPUUALK-AVRWGWEMSA-N
MW439.98 g/mol
LogP4.99
Rot. Bonds6

About 4-benzyl-1-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol

4-benzyl-1-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol (PubChem CID 66572506) has the molecular formula C26H30ClNO3 and a molecular weight of 439.98 g/mol. Its IUPAC name is 4-benzyl-1-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-benzyl-1-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol
PubChem CID66572506
Molecular FormulaC26H30ClNO3
Molecular Weight439.98 g/mol
Exact Mass439.19
IUPAC Name4-benzyl-1-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol
SMILESCOc1ccc2cc([C@H](O)[C@H](C)N3CCC(O)(Cc4ccccc4)CC3)ccc2c1Cl
InChIInChI=1S/C26H30ClNO3/c1-18(28-14-12-26(30,13-15-28)17-19-6-4-3-5-7-19)25(29)21-8-10-22-20(16-21)9-11-23(31-2)24(22)27/h3-11,16,18,25,29-30H,12-15,17H2,1-2H3/t18-,25+/m0/s1
InChIKeyBONBIWJAPUUALK-AVRWGWEMSA-N
XLogP4.99
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol?
The IUPAC name of 4-benzyl-1-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol (CID 66572506) is 4-benzyl-1-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol.
What is the SMILES notation for 4-benzyl-1-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol?
The canonical SMILES for 4-benzyl-1-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol is COc1ccc2cc([C@H](O)[C@H](C)N3CCC(O)(Cc4ccccc4)CC3)ccc2c1Cl.
What is the InChIKey of 4-benzyl-1-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol?
The InChIKey is BONBIWJAPUUALK-AVRWGWEMSA-N. The full InChI is InChI=1S/C26H30ClNO3/c1-18(28-14-12-26(30,13-15-28)17-19-6-4-3-5-7-19)25(29)21-8-10-22-20(16-21)9-11-23(31-2)24(22)27/h3-11,16,18,25,29-30H,12-15,17H2,1-2H3/t18-,25+/m0/s1.
What are the key properties of 4-benzyl-1-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol?
4-benzyl-1-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol has a molecular weight of 439.98 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(1S,2S)-1-(5-chloro-6-methoxynaphthalen-2-yl)-1-hydroxypropan-2-yl]piperidin-4-ol is sourced from PubChem (CID 66572506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).