(4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

C17H27N3O2 — CID 9169752

IUPAC(4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCN1CCN([C@@H]2CNCc3cc(OC)c(OC)cc32)CC1
InChIInChI=1S/C17H27N3O2/c1-4-19-5-7-20(8-6-19)15-12-18-11-13-9-16(21-2)17(22-3)10-14(13)15/h9-10,15,18H,4-8,11-12H2,1-3H3/t15-/m1/s1
InChIKeyWSRJJSWEVKRXRQ-OAHLLOKOSA-N
MW305.42 g/mol
LogP1.49
Rot. Bonds4

About (4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

(4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 9169752) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID9169752
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCN1CCN([C@@H]2CNCc3cc(OC)c(OC)cc32)CC1
InChIInChI=1S/C17H27N3O2/c1-4-19-5-7-20(8-6-19)15-12-18-11-13-9-16(21-2)17(22-3)10-14(13)15/h9-10,15,18H,4-8,11-12H2,1-3H3/t15-/m1/s1
InChIKeyWSRJJSWEVKRXRQ-OAHLLOKOSA-N
XLogP1.49
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

(4R)-6-ethoxy-4-(4-ethylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 9169609
(4R)-7-ethoxy-4-(4-ethylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 9169681
(4R)-7-methoxy-4-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 9169422
(4S)-6,7,8-trimethoxy-4-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 9170028
(8R)-8-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 9170092
(4R)-6-methoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 9169269
(4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 9169669
9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride
CID 46212027
(4R)-6,7,8-trimethoxy-4-piperidin-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 9170039
(4R)-4-(azepan-1-yl)-5,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 9169849
4-[4-(2-methylpropyl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline
CID 63938599
(4S)-5-methoxy-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 9169184

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (CID 9169752) is (4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is CCN1CCN([C@@H]2CNCc3cc(OC)c(OC)cc32)CC1.
What is the InChIKey of (4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is WSRJJSWEVKRXRQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-19-5-7-20(8-6-19)15-12-18-11-13-9-16(21-2)17(22-3)10-14(13)15/h9-10,15,18H,4-8,11-12H2,1-3H3/t15-/m1/s1.
What are the key properties of (4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
(4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 305.42 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 9169752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).