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

C19H23ClN2 — CID 45260527

IUPAC(4aR,10bR)-3-(pyridin-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCl.c1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)nc1
InChIInChI=1S/C19H22N2.ClH/c1-2-7-18-15(5-1)8-9-16-13-21(12-10-19(16)18)14-17-6-3-4-11-20-17;/h1-7,11,16,19H,8-10,12-14H2;1H/t16-,19+;/m0./s1
InChIKeyGHQMFVMTBCMJSN-ZKKBRJJYSA-N
MW314.86 g/mol
LogP4.06
Rot. Bonds2

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

(4aR,10bR)-3-(pyridin-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (PubChem CID 45260527) has the molecular formula C19H23ClN2 and a molecular weight of 314.86 g/mol. Its IUPAC name is (4aR,10bR)-3-(pyridin-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.

Molecular Properties

Compound Name(4aR,10bR)-3-(pyridin-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
PubChem CID45260527
Molecular FormulaC19H23ClN2
Molecular Weight314.86 g/mol
Exact Mass314.15
IUPAC Name(4aR,10bR)-3-(pyridin-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCl.c1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)nc1
InChIInChI=1S/C19H22N2.ClH/c1-2-7-18-15(5-1)8-9-16-13-21(12-10-19(16)18)14-17-6-3-4-11-20-17;/h1-7,11,16,19H,8-10,12-14H2;1H/t16-,19+;/m0./s1
InChIKeyGHQMFVMTBCMJSN-ZKKBRJJYSA-N
XLogP4.06
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-3-(pyridin-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The IUPAC name of (4aR,10bR)-3-(pyridin-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (CID 45260527) is (4aR,10bR)-3-(pyridin-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.
What is the SMILES notation for (4aR,10bR)-3-(pyridin-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The canonical SMILES for (4aR,10bR)-3-(pyridin-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is Cl.c1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)nc1.
What is the InChIKey of (4aR,10bR)-3-(pyridin-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The InChIKey is GHQMFVMTBCMJSN-ZKKBRJJYSA-N. The full InChI is InChI=1S/C19H22N2.ClH/c1-2-7-18-15(5-1)8-9-16-13-21(12-10-19(16)18)14-17-6-3-4-11-20-17;/h1-7,11,16,19H,8-10,12-14H2;1H/t16-,19+;/m0./s1.
What are the key properties of (4aR,10bR)-3-(pyridin-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
(4aR,10bR)-3-(pyridin-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride has a molecular weight of 314.86 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-3-(pyridin-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is sourced from PubChem (CID 45260527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).