(3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole

C21H29NO — CID 22798950

IUPAC(3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole
SMILESCOc1cccc([C@]23CC(C)=C(C)C[C@@H]2CN(CC2CC2)C3)c1
InChIInChI=1S/C21H29NO/c1-15-9-19-13-22(12-17-7-8-17)14-21(19,11-16(15)2)18-5-4-6-20(10-18)23-3/h4-6,10,17,19H,7-9,11-14H2,1-3H3/t19-,21-/m1/s1
InChIKeyLUSQMDBOCVCQHZ-TZIWHRDSSA-N
MW311.47 g/mol
LogP4.41
Rot. Bonds4

About (3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole

(3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole (PubChem CID 22798950) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole.

Molecular Properties

Compound Name(3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole
PubChem CID22798950
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole
SMILESCOc1cccc([C@]23CC(C)=C(C)C[C@@H]2CN(CC2CC2)C3)c1
InChIInChI=1S/C21H29NO/c1-15-9-19-13-22(12-17-7-8-17)14-21(19,11-16(15)2)18-5-4-6-20(10-18)23-3/h4-6,10,17,19H,7-9,11-14H2,1-3H3/t19-,21-/m1/s1
InChIKeyLUSQMDBOCVCQHZ-TZIWHRDSSA-N
XLogP4.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 15811895
(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22807503
(4aR,12aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154125340
(4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154133860
(4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 10837232
N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 22441366
(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 10827156
(1S,7S)-7-ethoxy-1-(3-methoxyphenyl)-3-methyl-3-azabicyclo[3.2.0]heptane
CID 70488088
N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 67728911
N-[2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 57206130
N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 67728670
N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 67728063

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole?
The IUPAC name of (3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole (CID 22798950) is (3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole.
What is the SMILES notation for (3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole?
The canonical SMILES for (3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole is COc1cccc([C@]23CC(C)=C(C)C[C@@H]2CN(CC2CC2)C3)c1.
What is the InChIKey of (3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole?
The InChIKey is LUSQMDBOCVCQHZ-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H29NO/c1-15-9-19-13-22(12-17-7-8-17)14-21(19,11-16(15)2)18-5-4-6-20(10-18)23-3/h4-6,10,17,19H,7-9,11-14H2,1-3H3/t19-,21-/m1/s1.
What are the key properties of (3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole?
(3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole has a molecular weight of 311.47 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole is sourced from PubChem (CID 22798950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).