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

C24H26ClN — CID 45260528

IUPAC(4aR,10bR)-3-(naphthalen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCl.c1ccc2c(c1)CC[C@H]1CN(Cc3ccc4ccccc4c3)CC[C@@H]21
InChIInChI=1S/C24H25N.ClH/c1-2-7-21-15-18(9-10-19(21)5-1)16-25-14-13-24-22(17-25)12-11-20-6-3-4-8-23(20)24;/h1-10,15,22,24H,11-14,16-17H2;1H/t22-,24+;/m0./s1
InChIKeyOGNUNDLEPAVSOJ-ROOQTRKKSA-N
MW363.93 g/mol
LogP5.81
Rot. Bonds2

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

(4aR,10bR)-3-(naphthalen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (PubChem CID 45260528) has the molecular formula C24H26ClN and a molecular weight of 363.93 g/mol. Its IUPAC name is (4aR,10bR)-3-(naphthalen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.

Molecular Properties

Compound Name(4aR,10bR)-3-(naphthalen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
PubChem CID45260528
Molecular FormulaC24H26ClN
Molecular Weight363.93 g/mol
Exact Mass363.18
IUPAC Name(4aR,10bR)-3-(naphthalen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCl.c1ccc2c(c1)CC[C@H]1CN(Cc3ccc4ccccc4c3)CC[C@@H]21
InChIInChI=1S/C24H25N.ClH/c1-2-7-21-15-18(9-10-19(21)5-1)16-25-14-13-24-22(17-25)12-11-20-6-3-4-8-23(20)24;/h1-10,15,22,24H,11-14,16-17H2;1H/t22-,24+;/m0./s1
InChIKeyOGNUNDLEPAVSOJ-ROOQTRKKSA-N
XLogP5.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.93
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-3-(naphthalen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The IUPAC name of (4aR,10bR)-3-(naphthalen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (CID 45260528) is (4aR,10bR)-3-(naphthalen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.
What is the SMILES notation for (4aR,10bR)-3-(naphthalen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The canonical SMILES for (4aR,10bR)-3-(naphthalen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is Cl.c1ccc2c(c1)CC[C@H]1CN(Cc3ccc4ccccc4c3)CC[C@@H]21.
What is the InChIKey of (4aR,10bR)-3-(naphthalen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The InChIKey is OGNUNDLEPAVSOJ-ROOQTRKKSA-N. The full InChI is InChI=1S/C24H25N.ClH/c1-2-7-21-15-18(9-10-19(21)5-1)16-25-14-13-24-22(17-25)12-11-20-6-3-4-8-23(20)24;/h1-10,15,22,24H,11-14,16-17H2;1H/t22-,24+;/m0./s1.
What are the key properties of (4aR,10bR)-3-(naphthalen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
(4aR,10bR)-3-(naphthalen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride has a molecular weight of 363.93 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-3-(naphthalen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is sourced from PubChem (CID 45260528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).