(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one

C20H27NO2 — CID 15811895

IUPAC(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CCC(=O)C3)c1
InChIInChI=1S/C20H27NO2/c1-23-19-4-2-3-16(11-19)20-9-10-21(13-15-5-6-15)14-17(20)7-8-18(22)12-20/h2-4,11,15,17H,5-10,12-14H2,1H3/t17-,20+/m1/s1
InChIKeyHZVAATNULWRIRL-XLIONFOSSA-N
MW313.44 g/mol
LogP3.42
Rot. Bonds4

About (4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one

(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one (PubChem CID 15811895) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
PubChem CID15811895
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CCC(=O)C3)c1
InChIInChI=1S/C20H27NO2/c1-23-19-4-2-3-16(11-19)20-9-10-21(13-15-5-6-15)14-17(20)7-8-18(22)12-20/h2-4,11,15,17H,5-10,12-14H2,1H3/t17-,20+/m1/s1
InChIKeyHZVAATNULWRIRL-XLIONFOSSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The IUPAC name of (4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one (CID 15811895) is (4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one.
What is the SMILES notation for (4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The canonical SMILES for (4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one is COc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CCC(=O)C3)c1.
What is the InChIKey of (4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The InChIKey is HZVAATNULWRIRL-XLIONFOSSA-N. The full InChI is InChI=1S/C20H27NO2/c1-23-19-4-2-3-16(11-19)20-9-10-21(13-15-5-6-15)14-17(20)7-8-18(22)12-20/h2-4,11,15,17H,5-10,12-14H2,1H3/t17-,20+/m1/s1.
What are the key properties of (4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one has a molecular weight of 313.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 15811895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).