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

C19H29NO3 — CID 10687116

IUPAC(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-morpholin-4-ylpropan-1-one
SMILESCC1=C2C=C([C@H](C)C(=O)N3CCOCC3)CC[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C19H29NO3/c1-13(18(22)20-8-10-23-11-9-20)15-4-6-19(3)7-5-17(21)14(2)16(19)12-15/h12-13,17,21H,4-11H2,1-3H3/t13-,17-,19-/m0/s1
InChIKeyLOTZKGFKBKHEKR-IXDGSTSKSA-N
MW319.45 g/mol
LogP2.68
Rot. Bonds2

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

(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 10687116) has the molecular formula C19H29NO3 and a molecular weight of 319.45 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-morpholin-4-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-morpholin-4-ylpropan-1-one
PubChem CID10687116
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-morpholin-4-ylpropan-1-one
SMILESCC1=C2C=C([C@H](C)C(=O)N3CCOCC3)CC[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C19H29NO3/c1-13(18(22)20-8-10-23-11-9-20)15-4-6-19(3)7-5-17(21)14(2)16(19)12-15/h12-13,17,21H,4-11H2,1-3H3/t13-,17-,19-/m0/s1
InChIKeyLOTZKGFKBKHEKR-IXDGSTSKSA-N
XLogP2.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2,2-Difluoro-4-(5-hydroxy-4-methylcyclohex-3-en-1-yl)-1-morpholinopent-4-en-1-one
CID 168720261
(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
(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,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one
CID 10852983
(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-morpholin-4-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-morpholin-4-ylpropan-1-one (CID 10687116) is (2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-morpholin-4-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-morpholin-4-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-morpholin-4-ylpropan-1-one is CC1=C2C=C([C@H](C)C(=O)N3CCOCC3)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-morpholin-4-ylpropan-1-one?
The InChIKey is LOTZKGFKBKHEKR-IXDGSTSKSA-N. The full InChI is InChI=1S/C19H29NO3/c1-13(18(22)20-8-10-23-11-9-20)15-4-6-19(3)7-5-17(21)14(2)16(19)12-15/h12-13,17,21H,4-11H2,1-3H3/t13-,17-,19-/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-morpholin-4-ylpropan-1-one?
(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 319.45 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 10687116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).