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

C18H22ClNS — CID 45264298

IUPAC(4aR,10bR)-3-(thiophen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCl.c1csc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)c1
InChIInChI=1S/C18H21NS.ClH/c1-2-6-17-14(4-1)7-8-15-12-19(10-9-18(15)17)13-16-5-3-11-20-16;/h1-6,11,15,18H,7-10,12-13H2;1H/t15-,18+;/m0./s1
InChIKeyKNEVGFCREQQJQS-QVNYQEOOSA-N
MW319.90 g/mol
LogP4.72
Rot. Bonds2

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

(4aR,10bR)-3-(thiophen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (PubChem CID 45264298) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is (4aR,10bR)-3-(thiophen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.

Molecular Properties

Compound Name(4aR,10bR)-3-(thiophen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
PubChem CID45264298
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC Name(4aR,10bR)-3-(thiophen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
SMILESCl.c1csc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)c1
InChIInChI=1S/C18H21NS.ClH/c1-2-6-17-14(4-1)7-8-15-12-19(10-9-18(15)17)13-16-5-3-11-20-16;/h1-6,11,15,18H,7-10,12-13H2;1H/t15-,18+;/m0./s1
InChIKeyKNEVGFCREQQJQS-QVNYQEOOSA-N
XLogP4.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.90
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-3-(thiophen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The IUPAC name of (4aR,10bR)-3-(thiophen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride (CID 45264298) is (4aR,10bR)-3-(thiophen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride.
What is the SMILES notation for (4aR,10bR)-3-(thiophen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The canonical SMILES for (4aR,10bR)-3-(thiophen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is Cl.c1csc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)c1.
What is the InChIKey of (4aR,10bR)-3-(thiophen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
The InChIKey is KNEVGFCREQQJQS-QVNYQEOOSA-N. The full InChI is InChI=1S/C18H21NS.ClH/c1-2-6-17-14(4-1)7-8-15-12-19(10-9-18(15)17)13-16-5-3-11-20-16;/h1-6,11,15,18H,7-10,12-13H2;1H/t15-,18+;/m0./s1.
What are the key properties of (4aR,10bR)-3-(thiophen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride?
(4aR,10bR)-3-(thiophen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride has a molecular weight of 319.90 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-3-(thiophen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride is sourced from PubChem (CID 45264298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).