[4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone

C27H38N2O3 — CID 163961669

IUPAC[4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCCOc1cccc([C@@H](C)N[C@H]2CC[C@@H](C3C=CC(C(=O)N4CCC(O)CC4)=CC3)C2)c1
InChIInChI=1S/C27H38N2O3/c1-3-32-26-6-4-5-22(18-26)19(2)28-24-12-11-23(17-24)20-7-9-21(10-8-20)27(31)29-15-13-25(30)14-16-29/h4-7,9-10,18-20,23-25,28,30H,3,8,11-17H2,1-2H3/t19-,20?,23-,24+/m1/s1
InChIKeySIAATZVAQNDVFE-CFWKWFKYSA-N
MW438.61 g/mol
LogP4.39
Rot. Bonds7

About [4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone

[4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 163961669) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is [4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID163961669
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name[4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCCOc1cccc([C@@H](C)N[C@H]2CC[C@@H](C3C=CC(C(=O)N4CCC(O)CC4)=CC3)C2)c1
InChIInChI=1S/C27H38N2O3/c1-3-32-26-6-4-5-22(18-26)19(2)28-24-12-11-23(17-24)20-7-9-21(10-8-20)27(31)29-15-13-25(30)14-16-29/h4-7,9-10,18-20,23-25,28,30H,3,8,11-17H2,1-2H3/t19-,20?,23-,24+/m1/s1
InChIKeySIAATZVAQNDVFE-CFWKWFKYSA-N
XLogP4.39
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone with MolForge

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Related Compounds

4-[1-(3-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 122030841
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 66262261
2-[4-[3-[1-(3-ethoxyphenyl)ethylamino]cyclopentyl]phenoxy]-N-methylsulfonylacetamide
CID 75298781
N-[1-(3-ethoxyphenyl)ethyl]butan-2-amine
CID 115705702
4-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 81376641
3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066771
trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125132003
4-[1-(3-ethoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673043
1-ethyl-N-[1-(3-methoxyphenyl)ethyl]piperidin-3-amine
CID 61171340
1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011906
(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882936
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 94813101

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone (CID 163961669) is [4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone is CCOc1cccc([C@@H](C)N[C@H]2CC[C@@H](C3C=CC(C(=O)N4CCC(O)CC4)=CC3)C2)c1.
What is the InChIKey of [4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is SIAATZVAQNDVFE-CFWKWFKYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-3-32-26-6-4-5-22(18-26)19(2)28-24-12-11-23(17-24)20-7-9-21(10-8-20)27(31)29-15-13-25(30)14-16-29/h4-7,9-10,18-20,23-25,28,30H,3,8,11-17H2,1-2H3/t19-,20?,23-,24+/m1/s1.
What are the key properties of [4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
[4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 438.61 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,3S)-3-[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]cyclopentyl]cyclohexa-1,5-dien-1-yl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 163961669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).