(3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one

C28H38N2O3 — CID 67536125

IUPAC(3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)[C@H](CNc3ccc(C(C)(C)C)cc3)C2)cc1OC1CCCC1
InChIInChI=1S/C28H38N2O3/c1-28(2,3)22-10-12-23(13-11-22)29-18-21-15-20(17-30-27(21)31)19-9-14-25(32-4)26(16-19)33-24-7-5-6-8-24/h9-14,16,20-21,24,29H,5-8,15,17-18H2,1-4H3,(H,30,31)/t20-,21+/m1/s1
InChIKeyPUGHGURKYVRGCL-RTWAWAEBSA-N
MW450.62 g/mol
LogP5.65
Rot. Bonds7

About (3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one

(3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one (PubChem CID 67536125) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is (3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
PubChem CID67536125
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name(3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)[C@H](CNc3ccc(C(C)(C)C)cc3)C2)cc1OC1CCCC1
InChIInChI=1S/C28H38N2O3/c1-28(2,3)22-10-12-23(13-11-22)29-18-21-15-20(17-30-27(21)31)19-9-14-25(32-4)26(16-19)33-24-7-5-6-8-24/h9-14,16,20-21,24,29H,5-8,15,17-18H2,1-4H3,(H,30,31)/t20-,21+/m1/s1
InChIKeyPUGHGURKYVRGCL-RTWAWAEBSA-N
XLogP5.65
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one with MolForge

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Related Compounds

3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
CID 69049167
5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[3-(propylamino)phenyl]methyl]piperidin-2-one
CID 77309850
(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one
CID 67540464
5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
CID 69046206
(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-3-ylmethyl)piperidin-2-one
CID 67536530
(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-phenoxyphenyl)methyl]piperidin-2-one
CID 67540900
(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-ethoxyphenyl)methyl]piperidin-2-one
CID 67538278
5-(3-cyclohexyloxy-4-methoxyphenyl)-1,3-diazinan-2-one
CID 71173537
2-[2-[[(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]phenoxy]acetamide
CID 67540503
4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
CID 5092
2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile
CID 67537657
(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one
CID 67540998

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
The IUPAC name of (3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one (CID 67536125) is (3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one.
What is the SMILES notation for (3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
The canonical SMILES for (3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one is COc1ccc([C@H]2CNC(=O)[C@H](CNc3ccc(C(C)(C)C)cc3)C2)cc1OC1CCCC1.
What is the InChIKey of (3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
The InChIKey is PUGHGURKYVRGCL-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-28(2,3)22-10-12-23(13-11-22)29-18-21-15-20(17-30-27(21)31)19-9-14-25(32-4)26(16-19)33-24-7-5-6-8-24/h9-14,16,20-21,24,29H,5-8,15,17-18H2,1-4H3,(H,30,31)/t20-,21+/m1/s1.
What are the key properties of (3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
(3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one has a molecular weight of 450.62 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 67536125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).