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

C19H29NO2 — CID 10780773

IUPAC(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC1=C2C=C([C@H](C)C(=O)N3CCCC3)CC[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C19H29NO2/c1-13(18(22)20-10-4-5-11-20)15-6-8-19(3)9-7-17(21)14(2)16(19)12-15/h12-13,17,21H,4-11H2,1-3H3/t13-,17-,19-/m0/s1
InChIKeyMRHPKDXUKXYVEK-IXDGSTSKSA-N
MW303.45 g/mol
LogP3.44
Rot. Bonds2

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

(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 10780773) has the molecular formula C19H29NO2 and a molecular weight of 303.45 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-pyrrolidin-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-pyrrolidin-1-ylpropan-1-one
PubChem CID10780773
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC1=C2C=C([C@H](C)C(=O)N3CCCC3)CC[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C19H29NO2/c1-13(18(22)20-10-4-5-11-20)15-6-8-19(3)9-7-17(21)14(2)16(19)12-15/h12-13,17,21H,4-11H2,1-3H3/t13-,17-,19-/m0/s1
InChIKeyMRHPKDXUKXYVEK-IXDGSTSKSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.44
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-pyrrolidin-1-ylpropan-1-one with MolForge

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Related Compounds

(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-piperidin-1-ylpropan-1-one
CID 10852983
(2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 102120471
(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
(4aS)-1,4a-dimethyl-7-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydro-2H-naphthalen-2-ol
CID 102120474

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-pyrrolidin-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-pyrrolidin-1-ylpropan-1-one (CID 10780773) is (2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylpropan-1-one is CC1=C2C=C([C@H](C)C(=O)N3CCCC3)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-pyrrolidin-1-ylpropan-1-one?
The InChIKey is MRHPKDXUKXYVEK-IXDGSTSKSA-N. The full InChI is InChI=1S/C19H29NO2/c1-13(18(22)20-10-4-5-11-20)15-6-8-19(3)9-7-17(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-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 303.45 g/mol, XLogP of 3.44, 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-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 10780773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).