[1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate

C28H41ClN2O4 — CID 90992380

IUPAC[1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(C(=O)C(c2cccc(Cl)c2)C2(O)CCC3CCCCC3C2)CC1
InChIInChI=1S/C28H41ClN2O4/c1-27(2,3)30-26(33)35-23-12-15-31(16-13-23)25(32)24(20-9-6-10-22(29)17-20)28(34)14-11-19-7-4-5-8-21(19)18-28/h6,9-10,17,19,21,23-24,34H,4-5,7-8,11-16,18H2,1-3H3,(H,30,33)
InChIKeyVYYZVSIWVAHMCF-UHFFFAOYSA-N
MW505.10 g/mol
LogP5.66
Rot. Bonds4

About [1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate

[1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate (PubChem CID 90992380) has the molecular formula C28H41ClN2O4 and a molecular weight of 505.10 g/mol. Its IUPAC name is [1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
PubChem CID90992380
Molecular FormulaC28H41ClN2O4
Molecular Weight505.10 g/mol
Exact Mass504.28
IUPAC Name[1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(C(=O)C(c2cccc(Cl)c2)C2(O)CCC3CCCCC3C2)CC1
InChIInChI=1S/C28H41ClN2O4/c1-27(2,3)30-26(33)35-23-12-15-31(16-13-23)25(32)24(20-9-6-10-22(29)17-20)28(34)14-11-19-7-4-5-8-21(19)18-28/h6,9-10,17,19,21,23-24,34H,4-5,7-8,11-16,18H2,1-3H3,(H,30,33)
InChIKeyVYYZVSIWVAHMCF-UHFFFAOYSA-N
XLogP5.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.10
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-(3-chlorophenyl)-2-cyclohexylacetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 90756258
[1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 91114862
[1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 91309542
tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
CID 86599053
[(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate
CID 91462576
2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 59701308
2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)-1-piperazin-1-ylethanone
CID 91204468
1-(4-tert-butylpiperazin-1-yl)-2-(3-chlorophenyl)-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethanone
CID 90817453
butyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
CID 154120762
tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
CID 91066904
1-[4-[1-(3-chlorophenyl)ethylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43747786
tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
CID 86599033

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate?
The IUPAC name of [1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate (CID 90992380) is [1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CCN(C(=O)C(c2cccc(Cl)c2)C2(O)CCC3CCCCC3C2)CC1.
What is the InChIKey of [1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate?
The InChIKey is VYYZVSIWVAHMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN2O4/c1-27(2,3)30-26(33)35-23-12-15-31(16-13-23)25(32)24(20-9-6-10-22(29)17-20)28(34)14-11-19-7-4-5-8-21(19)18-28/h6,9-10,17,19,21,23-24,34H,4-5,7-8,11-16,18H2,1-3H3,(H,30,33).
What are the key properties of [1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate?
[1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate has a molecular weight of 505.10 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate is sourced from PubChem (CID 90992380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).