(3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one

C25H27ClN2O4 — CID 67538025

IUPAC(3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)[C@@H](Cc3nc4cccc(Cl)c4o3)C2)cc1OC1CCCC1
InChIInChI=1S/C25H27ClN2O4/c1-30-21-10-9-15(12-22(21)31-18-5-2-3-6-18)17-11-16(25(29)27-14-17)13-23-28-20-8-4-7-19(26)24(20)32-23/h4,7-10,12,16-18H,2-3,5-6,11,13-14H2,1H3,(H,27,29)/t16-,17-/m1/s1
InChIKeyWHRAWTCKIIDTJJ-IAGOWNOFSA-N
MW454.95 g/mol
LogP5.27
Rot. Bonds6

About (3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one

(3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one (PubChem CID 67538025) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is (3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name(3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
PubChem CID67538025
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Name(3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)[C@@H](Cc3nc4cccc(Cl)c4o3)C2)cc1OC1CCCC1
InChIInChI=1S/C25H27ClN2O4/c1-30-21-10-9-15(12-22(21)31-18-5-2-3-6-18)17-11-16(25(29)27-14-17)13-23-28-20-8-4-7-19(26)24(20)32-23/h4,7-10,12,16-18H,2-3,5-6,11,13-14H2,1H3,(H,27,29)/t16-,17-/m1/s1
InChIKeyWHRAWTCKIIDTJJ-IAGOWNOFSA-N
XLogP5.27
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
The IUPAC name of (3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one (CID 67538025) is (3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one.
What is the SMILES notation for (3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
The canonical SMILES for (3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one is COc1ccc([C@H]2CNC(=O)[C@@H](Cc3nc4cccc(Cl)c4o3)C2)cc1OC1CCCC1.
What is the InChIKey of (3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
The InChIKey is WHRAWTCKIIDTJJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-30-21-10-9-15(12-22(21)31-18-5-2-3-6-18)17-11-16(25(29)27-14-17)13-23-28-20-8-4-7-19(26)24(20)32-23/h4,7-10,12,16-18H,2-3,5-6,11,13-14H2,1H3,(H,27,29)/t16-,17-/m1/s1.
What are the key properties of (3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
(3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one has a molecular weight of 454.95 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 67538025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).