3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline

C14H21N3 — CID 176915206

IUPAC3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline
SMILESC[C@H]1CNCCN1c1cc2c(cn1)CCCC2
InChIInChI=1S/C14H21N3/c1-11-9-15-6-7-17(11)14-8-12-4-2-3-5-13(12)10-16-14/h8,10-11,15H,2-7,9H2,1H3/t11-/m0/s1
InChIKeyUYEMPYSUCPEKSC-NSHDSACASA-N
MW231.34 g/mol
LogP1.76
Rot. Bonds1

About 3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline

3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline (PubChem CID 176915206) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline
PubChem CID176915206
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline
SMILESC[C@H]1CNCCN1c1cc2c(cn1)CCCC2
InChIInChI=1S/C14H21N3/c1-11-9-15-6-7-17(11)14-8-12-4-2-3-5-13(12)10-16-14/h8,10-11,15H,2-7,9H2,1H3/t11-/m0/s1
InChIKeyUYEMPYSUCPEKSC-NSHDSACASA-N
XLogP1.76
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-2-methylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 98042461
(2S)-1-(4-chloro-2-pyridinyl)-2-methylpiperazine
CID 96905168
2-methyl-1-(4-methyl-2-pyridinyl)piperazine;hydrochloride
CID 71639508
2-[(2S)-2-methylpiperazin-1-yl]-1,3-oxazole
CID 151453057
2-chloro-6-(2-methylpiperazin-1-yl)pyrazine
CID 18186773
2-(2-methylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 55104257
(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride
CID 134500587
2-methyl-4-[(2R)-2-methylpiperazin-1-yl]pyrimidine
CID 94587097
4-[(2R)-2-methylpiperazin-1-yl]-6-(2,2,2-trifluoroethyl)pyrimidine
CID 126848956
2-(2-methylpiperazin-1-yl)pyrimidin-5-ol
CID 67037782
5-cyclobutyl-2-(2-methylpiperazin-1-yl)pyrimidine
CID 116976419
2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine
CID 86329375

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline?
The IUPAC name of 3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline (CID 176915206) is 3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline.
What is the SMILES notation for 3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline?
The canonical SMILES for 3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline is C[C@H]1CNCCN1c1cc2c(cn1)CCCC2.
What is the InChIKey of 3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline?
The InChIKey is UYEMPYSUCPEKSC-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3/c1-11-9-15-6-7-17(11)14-8-12-4-2-3-5-13(12)10-16-14/h8,10-11,15H,2-7,9H2,1H3/t11-/m0/s1.
What are the key properties of 3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline?
3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline has a molecular weight of 231.34 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline is sourced from PubChem (CID 176915206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).