(3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline

C16H25N3 — CID 90146748

IUPAC(3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C)CC1
InChIInChI=1S/C16H25N3/c1-17-7-9-19(10-8-17)13-16-11-14-5-3-4-6-15(14)12-18(16)2/h3-6,16H,7-13H2,1-2H3/t16-/m0/s1
InChIKeyNEEKUUBLCUGJPQ-INIZCTEOSA-N
MW259.40 g/mol
LogP1.29
Rot. Bonds2

About (3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline

(3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 90146748) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is (3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID90146748
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name(3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C)CC1
InChIInChI=1S/C16H25N3/c1-17-7-9-19(10-8-17)13-16-11-14-5-3-4-6-15(14)12-18(16)2/h3-6,16H,7-13H2,1-2H3/t16-/m0/s1
InChIKeyNEEKUUBLCUGJPQ-INIZCTEOSA-N
XLogP1.29
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 22891660
(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol
CID 20699474
tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71062411
ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane
CID 144927592
[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen
CID 177039068
(3R)-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 140914018
(3S)-2,3-dimethyl-3,4-dihydro-1H-isoquinoline
CID 14548165
2-methoxy-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]ethanamine
CID 90146772
1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine
CID 13164420
3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18337122
2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 165172270
2-[[methyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 134701216

Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 90146748) is (3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline is CN1CCN(C[C@@H]2Cc3ccccc3CN2C)CC1.
What is the InChIKey of (3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is NEEKUUBLCUGJPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25N3/c1-17-7-9-19(10-8-17)13-16-11-14-5-3-4-6-15(14)12-18(16)2/h3-6,16H,7-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
(3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 259.40 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 90146748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).