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

C19H31NO — CID 102120474

IUPAC(4aS)-1,4a-dimethyl-7-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydro-2H-naphthalen-2-ol
SMILESCC1=C2C=C([C@H](C)CN3CCCC3)CC[C@@]2(C)CCC1O
InChIInChI=1S/C19H31NO/c1-14(13-20-10-4-5-11-20)16-6-8-19(3)9-7-18(21)15(2)17(19)12-16/h12,14,18,21H,4-11,13H2,1-3H3/t14-,18?,19+/m1/s1
InChIKeyHLDCGYHBMASTGB-ONZWQQIVSA-N
MW289.46 g/mol
LogP3.92
Rot. Bonds3

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

(4aS)-1,4a-dimethyl-7-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydro-2H-naphthalen-2-ol (PubChem CID 102120474) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is (4aS)-1,4a-dimethyl-7-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name(4aS)-1,4a-dimethyl-7-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydro-2H-naphthalen-2-ol
PubChem CID102120474
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name(4aS)-1,4a-dimethyl-7-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydro-2H-naphthalen-2-ol
SMILESCC1=C2C=C([C@H](C)CN3CCCC3)CC[C@@]2(C)CCC1O
InChIInChI=1S/C19H31NO/c1-14(13-20-10-4-5-11-20)16-6-8-19(3)9-7-18(21)15(2)17(19)12-16/h12,14,18,21H,4-11,13H2,1-3H3/t14-,18?,19+/m1/s1
InChIKeyHLDCGYHBMASTGB-ONZWQQIVSA-N
XLogP3.92
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(dimethylamino)ethyl]-3-ethyl-2,4,5,6-tetrahydro-1H-azulen-1-ol
CID 144319519
(1R)-1-[(5S,6R)-1,5,6-trimethyl-4-(1-methylpyrrolidin-3-yl)cyclohex-3-en-1-yl]ethanol
CID 164096879
(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 (4aS)-1,4a-dimethyl-7-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydro-2H-naphthalen-2-ol?
The IUPAC name of (4aS)-1,4a-dimethyl-7-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydro-2H-naphthalen-2-ol (CID 102120474) is (4aS)-1,4a-dimethyl-7-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydro-2H-naphthalen-2-ol.
What is the SMILES notation for (4aS)-1,4a-dimethyl-7-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydro-2H-naphthalen-2-ol?
The canonical SMILES for (4aS)-1,4a-dimethyl-7-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydro-2H-naphthalen-2-ol is CC1=C2C=C([C@H](C)CN3CCCC3)CC[C@@]2(C)CCC1O.
What is the InChIKey of (4aS)-1,4a-dimethyl-7-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydro-2H-naphthalen-2-ol?
The InChIKey is HLDCGYHBMASTGB-ONZWQQIVSA-N. The full InChI is InChI=1S/C19H31NO/c1-14(13-20-10-4-5-11-20)16-6-8-19(3)9-7-18(21)15(2)17(19)12-16/h12,14,18,21H,4-11,13H2,1-3H3/t14-,18?,19+/m1/s1.
What are the key properties of (4aS)-1,4a-dimethyl-7-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydro-2H-naphthalen-2-ol?
(4aS)-1,4a-dimethyl-7-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydro-2H-naphthalen-2-ol has a molecular weight of 289.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1,4a-dimethyl-7-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 102120474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).