(3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline

C17H17ClN2 — CID 10902160

IUPAC(3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline
SMILESClc1ccc([C@H]2NC[C@H]3Cc4ccccc4CN32)cc1
InChIInChI=1S/C17H17ClN2/c18-15-7-5-12(6-8-15)17-19-10-16-9-13-3-1-2-4-14(13)11-20(16)17/h1-8,16-17,19H,9-11H2/t16-,17+/m1/s1
InChIKeyHDXYJMRYBOIYFI-SJORKVTESA-N
MW284.79 g/mol
LogP3.37
Rot. Bonds1

About (3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline

(3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline (PubChem CID 10902160) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is (3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline.

Molecular Properties

Compound Name(3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline
PubChem CID10902160
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name(3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline
SMILESClc1ccc([C@H]2NC[C@H]3Cc4ccccc4CN32)cc1
InChIInChI=1S/C17H17ClN2/c18-15-7-5-12(6-8-15)17-19-10-16-9-13-3-1-2-4-14(13)11-20(16)17/h1-8,16-17,19H,9-11H2/t16-,17+/m1/s1
InChIKeyHDXYJMRYBOIYFI-SJORKVTESA-N
XLogP3.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline?
The IUPAC name of (3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline (CID 10902160) is (3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline.
What is the SMILES notation for (3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline?
The canonical SMILES for (3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline is Clc1ccc([C@H]2NC[C@H]3Cc4ccccc4CN32)cc1.
What is the InChIKey of (3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline?
The InChIKey is HDXYJMRYBOIYFI-SJORKVTESA-N. The full InChI is InChI=1S/C17H17ClN2/c18-15-7-5-12(6-8-15)17-19-10-16-9-13-3-1-2-4-14(13)11-20(16)17/h1-8,16-17,19H,9-11H2/t16-,17+/m1/s1.
What are the key properties of (3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline?
(3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline has a molecular weight of 284.79 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline is sourced from PubChem (CID 10902160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).