(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

C21H32ClNO3 — CID 163319130

IUPAC(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
SMILESCC[C@]1(O)CCC[C@H]2CN(Cc3cc(Cl)cc(OC)c3OC(C)C)C[C@H]21
InChIInChI=1S/C21H32ClNO3/c1-5-21(24)8-6-7-15-11-23(13-18(15)21)12-16-9-17(22)10-19(25-4)20(16)26-14(2)3/h9-10,14-15,18,24H,5-8,11-13H2,1-4H3/t15-,18+,21-/m0/s1
InChIKeyMIPQDTPDVHQIAF-KLHJMIIUSA-N
MW381.94 g/mol
LogP4.51
Rot. Bonds6

About (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

(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 (PubChem CID 163319130) has the molecular formula C21H32ClNO3 and a molecular weight of 381.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163319130
Molecular FormulaC21H32ClNO3
Molecular Weight381.94 g/mol
Exact Mass381.21
IUPAC Name(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
SMILESCC[C@]1(O)CCC[C@H]2CN(Cc3cc(Cl)cc(OC)c3OC(C)C)C[C@H]21
InChIInChI=1S/C21H32ClNO3/c1-5-21(24)8-6-7-15-11-23(13-18(15)21)12-16-9-17(22)10-19(25-4)20(16)26-14(2)3/h9-10,14-15,18,24H,5-8,11-13H2,1-4H3/t15-,18+,21-/m0/s1
InChIKeyMIPQDTPDVHQIAF-KLHJMIIUSA-N
XLogP4.51
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.94
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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)-2-[(3,4-dichlorophenyl)methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 166615148
(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
(3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138808583
(3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135118471
(3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 162629947
(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
(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
(3aR,4R,7aS)-4-ethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135096750
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone
CID 135111944
2-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]piperidine
CID 117479519
(3aR,4R,7aS)-4-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135087494

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]1(O)CCC[C@H]2CN(Cc3cc(Cl)cc(OC)c3OC(C)C)C[C@H]21.
What is the InChIKey of (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?
The InChIKey is MIPQDTPDVHQIAF-KLHJMIIUSA-N. The full InChI is InChI=1S/C21H32ClNO3/c1-5-21(24)8-6-7-15-11-23(13-18(15)21)12-16-9-17(22)10-19(25-4)20(16)26-14(2)3/h9-10,14-15,18,24H,5-8,11-13H2,1-4H3/t15-,18+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 381.94 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163319130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).