(3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C20H31NO2 — CID 135118471

IUPAC(3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCCCOc1ccc(CN2C[C@H]3CCC[C@](O)(CC)[C@H]3C2)cc1
InChIInChI=1S/C20H31NO2/c1-3-12-23-18-9-7-16(8-10-18)13-21-14-17-6-5-11-20(22,4-2)19(17)15-21/h7-10,17,19,22H,3-6,11-15H2,1-2H3/t17-,19+,20-/m1/s1
InChIKeyMVLVXKSITUWSRW-YZGWKJHDSA-N
MW317.47 g/mol
LogP3.85
Rot. Bonds6

About (3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 135118471) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID135118471
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCCCOc1ccc(CN2C[C@H]3CCC[C@](O)(CC)[C@H]3C2)cc1
InChIInChI=1S/C20H31NO2/c1-3-12-23-18-9-7-16(8-10-18)13-21-14-17-6-5-11-20(22,4-2)19(17)15-21/h7-10,17,19,22H,3-6,11-15H2,1-2H3/t17-,19+,20-/m1/s1
InChIKeyMVLVXKSITUWSRW-YZGWKJHDSA-N
XLogP3.85
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,4R,7aS)-4-ethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135096750
(3aR,4R,7aS)-2-[(3,4-dichlorophenyl)methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 166615148
6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678584
5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid
CID 163305071
(3aR,4R,7aS)-4-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135087494
(3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 163317280
(3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 163306018
(3aR,4R,7aS)-2-[(4,5-dimethylfuran-2-yl)methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135116887
(3aS,4S,7aR)-2-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 163319130
N-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-3-amine
CID 115299984
(3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol
CID 166834208
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 135118471) is (3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CCCOc1ccc(CN2C[C@H]3CCC[C@](O)(CC)[C@H]3C2)cc1.
What is the InChIKey of (3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is MVLVXKSITUWSRW-YZGWKJHDSA-N. The full InChI is InChI=1S/C20H31NO2/c1-3-12-23-18-9-7-16(8-10-18)13-21-14-17-6-5-11-20(22,4-2)19(17)15-21/h7-10,17,19,22H,3-6,11-15H2,1-2H3/t17-,19+,20-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 317.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 135118471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).