[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone

C25H40N2O3 — CID 140816276

IUPAC[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone
SMILESO=C(C1CCC(C2CCC3CNCCC3C2)CC1)N1CCC(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C25H40N2O3/c28-23(25(30)10-11-25)18-8-13-27(14-9-18)24(29)19-3-1-17(2-4-19)20-5-6-22-16-26-12-7-21(22)15-20/h17-22,26,30H,1-16H2
InChIKeyXRDFRLPGYJJIAM-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.15
Rot. Bonds4

About [1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone

[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone (PubChem CID 140816276) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is [1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone.

Molecular Properties

Compound Name[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone
PubChem CID140816276
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Name[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone
SMILESO=C(C1CCC(C2CCC3CNCCC3C2)CC1)N1CCC(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C25H40N2O3/c28-23(25(30)10-11-25)18-8-13-27(14-9-18)24(29)19-3-1-17(2-4-19)20-5-6-22-16-26-12-7-21(22)15-20/h17-22,26,30H,1-16H2
InChIKeyXRDFRLPGYJJIAM-UHFFFAOYSA-N
XLogP3.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

oxan-4-yl-(4-piperidin-4-ylpiperidin-1-yl)methanone
CID 167312068
2-(azetidin-3-yl)-N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]cyclohexyl]cyclohexyl]acetamide
CID 140845379
2-cyclobutyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone
CID 115276433
pyrrolidin-1-yl(pyrrolidin-3-yl)methanone;hydrochloride
CID 67294247
3-cyclopropylpyrrolidine;hydrochloride
CID 162517794
(4-methylpiperidin-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride
CID 75419424
[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-cyclopropylmethanone
CID 178190634
N,N-dimethyl-1-(pyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 63005583
[4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)cyclohexyl]cyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 163690376
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406843
4-propyl-1-(pyrrolidine-3-carbonyl)piperidine-4-carboxylic acid
CID 63125584
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone
CID 153440540

Frequently Asked Questions

What is the IUPAC name of [1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone?
The IUPAC name of [1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone (CID 140816276) is [1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone.
What is the SMILES notation for [1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone?
The canonical SMILES for [1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone is O=C(C1CCC(C2CCC3CNCCC3C2)CC1)N1CCC(C(=O)C2(O)CC2)CC1.
What is the InChIKey of [1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone?
The InChIKey is XRDFRLPGYJJIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O3/c28-23(25(30)10-11-25)18-8-13-27(14-9-18)24(29)19-3-1-17(2-4-19)20-5-6-22-16-26-12-7-21(22)15-20/h17-22,26,30H,1-16H2.
What are the key properties of [1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone?
[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone has a molecular weight of 416.61 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone is sourced from PubChem (CID 140816276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).