(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one

C20H29NO2 — CID 10757734

IUPAC(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one
SMILESCC1=C2C=C([C@H](C)C(=O)N3CCCCC3)CC[C@@]2(C)CCC1=O
InChIInChI=1S/C20H29NO2/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/h13-14H,4-12H2,1-3H3/t14-,20-/m0/s1
InChIKeyYJHUREYKRYXDEW-XOBRGWDASA-N
MW315.46 g/mol
LogP4.04
Rot. Bonds2

About (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one

(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one (PubChem CID 10757734) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one
PubChem CID10757734
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one
SMILESCC1=C2C=C([C@H](C)C(=O)N3CCCCC3)CC[C@@]2(C)CCC1=O
InChIInChI=1S/C20H29NO2/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/h13-14H,4-12H2,1-3H3/t14-,20-/m0/s1
InChIKeyYJHUREYKRYXDEW-XOBRGWDASA-N
XLogP4.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one?
The IUPAC name of (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one (CID 10757734) is (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one?
The canonical SMILES for (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one is CC1=C2C=C([C@H](C)C(=O)N3CCCCC3)CC[C@@]2(C)CCC1=O.
What is the InChIKey of (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one?
The InChIKey is YJHUREYKRYXDEW-XOBRGWDASA-N. The full InChI is InChI=1S/C20H29NO2/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/h13-14H,4-12H2,1-3H3/t14-,20-/m0/s1.
What are the key properties of (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one?
(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one has a molecular weight of 315.46 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one is sourced from PubChem (CID 10757734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).