(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline

C21H31NO — CID 22807503

IUPAC(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@@H]2CCC(C)C3)c1
InChIInChI=1S/C21H31NO/c1-16-6-9-19-15-22(14-17-7-8-17)11-10-21(19,13-16)18-4-3-5-20(12-18)23-2/h3-5,12,16-17,19H,6-11,13-15H2,1-2H3/t16?,19-,21-/m0/s1
InChIKeyBRCVHFYVQJOMTA-BPWGJPQNSA-N
MW313.49 g/mol
LogP4.48
Rot. Bonds4

About (4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline

(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline (PubChem CID 22807503) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
PubChem CID22807503
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@@H]2CCC(C)C3)c1
InChIInChI=1S/C21H31NO/c1-16-6-9-19-15-22(14-17-7-8-17)11-10-21(19,13-16)18-4-3-5-20(12-18)23-2/h3-5,12,16-17,19H,6-11,13-15H2,1-2H3/t16?,19-,21-/m0/s1
InChIKeyBRCVHFYVQJOMTA-BPWGJPQNSA-N
XLogP4.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The IUPAC name of (4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline (CID 22807503) is (4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline.
What is the SMILES notation for (4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The canonical SMILES for (4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline is COc1cccc([C@@]23CCN(CC4CC4)C[C@@H]2CCC(C)C3)c1.
What is the InChIKey of (4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The InChIKey is BRCVHFYVQJOMTA-BPWGJPQNSA-N. The full InChI is InChI=1S/C21H31NO/c1-16-6-9-19-15-22(14-17-7-8-17)11-10-21(19,13-16)18-4-3-5-20(12-18)23-2/h3-5,12,16-17,19H,6-11,13-15H2,1-2H3/t16?,19-,21-/m0/s1.
What are the key properties of (4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline has a molecular weight of 313.49 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline is sourced from PubChem (CID 22807503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).