N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline

C27H40N4 — CID 142416797

IUPACN,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline
SMILESCC1CCN(c2cccc3c2CC(CN(C)C)NC3)CC1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C18H29N3.C9H11N/c1-14-7-9-21(10-8-14)18-6-4-5-15-12-19-16(11-17(15)18)13-20(2)3;1-2-6-9-8(4-1)5-3-7-10-9/h4-6,14,16,19H,7-13H2,1-3H3;3,5,7H,1-2,4,6H2
InChIKeyKETMQIZGFUNMQA-UHFFFAOYSA-N
MW420.65 g/mol
LogP4.46
Rot. Bonds3

About N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline

N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline (PubChem CID 142416797) has the molecular formula C27H40N4 and a molecular weight of 420.65 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline
PubChem CID142416797
Molecular FormulaC27H40N4
Molecular Weight420.65 g/mol
Exact Mass420.33
IUPAC NameN,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline
SMILESCC1CCN(c2cccc3c2CC(CN(C)C)NC3)CC1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C18H29N3.C9H11N/c1-14-7-9-21(10-8-14)18-6-4-5-15-12-19-16(11-17(15)18)13-20(2)3;1-2-6-9-8(4-1)5-3-7-10-9/h4-6,14,16,19H,7-13H2,1-3H3;3,5,7H,1-2,4,6H2
InChIKeyKETMQIZGFUNMQA-UHFFFAOYSA-N
XLogP4.46
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.65
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-[3-(methylaminomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-amine;5,6,7,8-tetrahydroquinoline
CID 142417004
N-methyl-N-[[(3R)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398708
N-cyclopropyl-N'-[3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-N'-ethylethane-1,2-diamine;5,6,7,8-tetrahydroquinoline
CID 142416963
(8S)-N-[[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398898
(8S)-N-[[(3R)-5-(3,3-difluoro-4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-[[(3S)-5-(4-fluoro-4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-[[(3R)-5-(4-fluoro-4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-methyl-N-[[(3S)-5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-methyl-N-[[(3R)-5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 162095981
(8S)-N-[[(3S)-5-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 159315888
N-methyl-N-[(3-methyl-2-pyridinyl)methyl]-1-[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine
CID 158615476
4-[(3R)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazine-1-carboxylic acid
CID 174980342
(8S)-N-[[(3R)-5-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 146399110
(8S)-N-methyl-N-[[(3S)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 157300669
(8S)-N-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-(3-piperidin-4-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 166488267
(3R)-N-methyl-N-(1-methylpiperidin-4-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 146399128

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline?
The IUPAC name of N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline (CID 142416797) is N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline is CC1CCN(c2cccc3c2CC(CN(C)C)NC3)CC1.c1cnc2c(c1)CCCC2.
What is the InChIKey of N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline?
The InChIKey is KETMQIZGFUNMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3.C9H11N/c1-14-7-9-21(10-8-14)18-6-4-5-15-12-19-16(11-17(15)18)13-20(2)3;1-2-6-9-8(4-1)5-3-7-10-9/h4-6,14,16,19H,7-13H2,1-3H3;3,5,7H,1-2,4,6H2.
What are the key properties of N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline?
N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline has a molecular weight of 420.65 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 142416797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).