(4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride

C21H26ClNO — CID 45264531

IUPAC(4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCOc1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1.Cl
InChIInChI=1S/C21H25NO.ClH/c1-23-19-10-6-16(7-11-19)14-22-13-12-21-18(15-22)9-8-17-4-2-3-5-20(17)21;/h2-7,10-11,18,21H,8-9,12-15H2,1H3;1H/t18-,21+;/m0./s1
InChIKeyHFIROZFMCNYVTB-OZYANKIXSA-N
MW343.90 g/mol
LogP4.67
Rot. Bonds3

About (4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride

(4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (PubChem CID 45264531) has the molecular formula C21H26ClNO and a molecular weight of 343.90 g/mol. Its IUPAC name is (4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.

Molecular Properties

Compound Name(4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
PubChem CID45264531
Molecular FormulaC21H26ClNO
Molecular Weight343.90 g/mol
Exact Mass343.17
IUPAC Name(4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCOc1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1.Cl
InChIInChI=1S/C21H25NO.ClH/c1-23-19-10-6-16(7-11-19)14-22-13-12-21-18(15-22)9-8-17-4-2-3-5-20(17)21;/h2-7,10-11,18,21H,8-9,12-15H2,1H3;1H/t18-,21+;/m0./s1
InChIKeyHFIROZFMCNYVTB-OZYANKIXSA-N
XLogP4.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The IUPAC name of (4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (CID 45264531) is (4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.
What is the SMILES notation for (4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The canonical SMILES for (4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is COc1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1.Cl.
What is the InChIKey of (4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The InChIKey is HFIROZFMCNYVTB-OZYANKIXSA-N. The full InChI is InChI=1S/C21H25NO.ClH/c1-23-19-10-6-16(7-11-19)14-22-13-12-21-18(15-22)9-8-17-4-2-3-5-20(17)21;/h2-7,10-11,18,21H,8-9,12-15H2,1H3;1H/t18-,21+;/m0./s1.
What are the key properties of (4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
(4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride has a molecular weight of 343.90 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-3-[(4-methoxyphenyl)methyl]-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is sourced from PubChem (CID 45264531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).