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

C28H35N7 — CID 146398708

IUPACN-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
SMILESCN(C[C@H]1Cc2c(cccc2N2CCN(c3ncccn3)CC2)CN1)C1CCCc2cccnc21
InChIInChI=1S/C28H35N7/c1-33(26-10-2-6-21-8-4-11-29-27(21)26)20-23-18-24-22(19-32-23)7-3-9-25(24)34-14-16-35(17-15-34)28-30-12-5-13-31-28/h3-5,7-9,11-13,23,26,32H,2,6,10,14-20H2,1H3/t23-,26?/m1/s1
InChIKeySBWDNXAOTCMVAA-GEPVFLLWSA-N
MW469.64 g/mol
LogP3.22
Rot. Bonds5

About 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

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 (PubChem CID 146398708) has the molecular formula C28H35N7 and a molecular weight of 469.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID146398708
Molecular FormulaC28H35N7
Molecular Weight469.64 g/mol
Exact Mass469.30
IUPAC NameN-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
SMILESCN(C[C@H]1Cc2c(cccc2N2CCN(c3ncccn3)CC2)CN1)C1CCCc2cccnc21
InChIInChI=1S/C28H35N7/c1-33(26-10-2-6-21-8-4-11-29-27(21)26)20-23-18-24-22(19-32-23)7-3-9-25(24)34-14-16-35(17-15-34)28-30-12-5-13-31-28/h3-5,7-9,11-13,23,26,32H,2,6,10,14-20H2,1H3/t23-,26?/m1/s1
InChIKeySBWDNXAOTCMVAA-GEPVFLLWSA-N
XLogP3.22
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[[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-[[(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
(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
(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
(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-(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-methyl-N-[[(3S)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-methyl-N-[[(3R)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-methyl-N-[[(3S)-5-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-methyl-N-[[(3R)-5-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 157300666
(8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 158109478
(8S)-N-methyl-N-[[(3S)-5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398744
N-[(3R)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-2-morpholin-4-ylacetamide
CID 146398902
2-(dimethylamino)-N-[[(3S)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]acetamide
CID 146398829

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C[C@H]1Cc2c(cccc2N2CCN(c3ncccn3)CC2)CN1)C1CCCc2cccnc21.
What is the InChIKey of 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?
The InChIKey is SBWDNXAOTCMVAA-GEPVFLLWSA-N. The full InChI is InChI=1S/C28H35N7/c1-33(26-10-2-6-21-8-4-11-29-27(21)26)20-23-18-24-22(19-32-23)7-3-9-25(24)34-14-16-35(17-15-34)28-30-12-5-13-31-28/h3-5,7-9,11-13,23,26,32H,2,6,10,14-20H2,1H3/t23-,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 469.64 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146398708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).