(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one

C20H31NO2 — CID 10852983

IUPAC(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC1=C2C=C([C@H](C)C(=O)N3CCCCC3)CC[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C20H31NO2/c1-14(19(23)21-11-5-4-6-12-21)16-7-9-20(3)10-8-18(22)15(2)17(20)13-16/h13-14,18,22H,4-12H2,1-3H3/t14-,18-,20-/m0/s1
InChIKeyUPQAKIJDZLJRPL-DCPHZVHLSA-N
MW317.47 g/mol
LogP3.83
Rot. Bonds2

About (2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one

(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 10852983) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID10852983
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC1=C2C=C([C@H](C)C(=O)N3CCCCC3)CC[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C20H31NO2/c1-14(19(23)21-11-5-4-6-12-21)16-7-9-20(3)10-8-18(22)15(2)17(20)13-16/h13-14,18,22H,4-12H2,1-3H3/t14-,18-,20-/m0/s1
InChIKeyUPQAKIJDZLJRPL-DCPHZVHLSA-N
XLogP3.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one with MolForge

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Related Compounds

(2R)-6-(2-cyclohex-2-en-1-ylcyclohexen-1-yl)-1-[4-(4-fluorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-6-hydroxy-2-propan-2-ylhexan-1-one
CID 143525057
(5-butyl-6-methylcyclohex-3-en-1-yl)-[4-[[(1R,6R)-6-ethyl-4-hydroxycyclohex-2-en-1-yl]methyl]piperidin-1-yl]methanone
CID 68340980
(2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one
CID 143524650
1-(4-Hydroxypiperidin-1-yl)-6-(6-methylcyclohexa-1,3-dien-1-yl)hexan-1-one
CID 169232114
(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-morpholin-4-ylpropan-1-one
CID 10687116
(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 10780773
(2S)-2-[(4aS)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 102120473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one (CID 10852983) is (2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one is CC1=C2C=C([C@H](C)C(=O)N3CCCCC3)CC[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is UPQAKIJDZLJRPL-DCPHZVHLSA-N. The full InChI is InChI=1S/C20H31NO2/c1-14(19(23)21-11-5-4-6-12-21)16-7-9-20(3)10-8-18(22)15(2)17(20)13-16/h13-14,18,22H,4-12H2,1-3H3/t14-,18-,20-/m0/s1.
What are the key properties of (2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one?
(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 317.47 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 10852983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).