(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

C31H45N5O — CID 166488267

IUPAC(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
SMILESc1cnc2c(c1)CCC[C@@H]2N(CCCC1CCNCC1)C[C@H]1Cc2c(cccc2N2CCOCC2)CN1
InChIInChI=1S/C31H45N5O/c1-6-25-8-3-13-33-31(25)30(10-1)36(16-4-5-24-11-14-32-15-12-24)23-27-21-28-26(22-34-27)7-2-9-29(28)35-17-19-37-20-18-35/h2-3,7-9,13,24,27,30,32,34H,1,4-6,10-12,14-23H2/t27-,30+/m1/s1
InChIKeyIIWAGMUZBNNXEA-OFSOJUDTSA-N
MW503.74 g/mol
LogP4.09
Rot. Bonds8

About (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

(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 (PubChem CID 166488267) has the molecular formula C31H45N5O and a molecular weight of 503.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166488267
Molecular FormulaC31H45N5O
Molecular Weight503.74 g/mol
Exact Mass503.36
IUPAC Name(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
SMILESc1cnc2c(c1)CCC[C@@H]2N(CCCC1CCNCC1)C[C@H]1Cc2c(cccc2N2CCOCC2)CN1
InChIInChI=1S/C31H45N5O/c1-6-25-8-3-13-33-31(25)30(10-1)36(16-4-5-24-11-14-32-15-12-24)23-27-21-28-26(22-34-27)7-2-9-29(28)35-17-19-37-20-18-35/h2-3,7-9,13,24,27,30,32,34H,1,4-6,10-12,14-23H2/t27-,30+/m1/s1
InChIKeyIIWAGMUZBNNXEA-OFSOJUDTSA-N
XLogP4.09
TPSA52.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.74
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(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-[[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
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)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 146399260
(8S)-N-methyl-N-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 146399138
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
(8S)-N-[[4-(aminomethyl)phenyl]methyl]-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-7-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398434
(8S)-N-[[4-(aminomethyl)phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 135314388
(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
N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline
CID 142416797

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1cnc2c(c1)CCC[C@@H]2N(CCCC1CCNCC1)C[C@H]1Cc2c(cccc2N2CCOCC2)CN1.
What is the InChIKey of (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?
The InChIKey is IIWAGMUZBNNXEA-OFSOJUDTSA-N. The full InChI is InChI=1S/C31H45N5O/c1-6-25-8-3-13-33-31(25)30(10-1)36(16-4-5-24-11-14-32-15-12-24)23-27-21-28-26(22-34-27)7-2-9-29(28)35-17-19-37-20-18-35/h2-3,7-9,13,24,27,30,32,34H,1,4-6,10-12,14-23H2/t27-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 503.74 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166488267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).