(8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine

C28H39N5 — CID 146398742

IUPAC(8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN1Cc2cccc(N3CCN4CCC[C@@H]4C3)c2C[C@@H]1CN(C)[C@H]1CCCc2cccnc21
InChIInChI=1S/C28H39N5/c1-30-18-22-8-4-11-26(33-16-15-32-14-6-10-23(32)20-33)25(22)17-24(30)19-31(2)27-12-3-7-21-9-5-13-29-28(21)27/h4-5,8-9,11,13,23-24,27H,3,6-7,10,12,14-20H2,1-2H3/t23-,24-,27+/m1/s1
InChIKeyNKNVYEGFLJTKGF-OASJLCFRSA-N
MW445.66 g/mol
LogP3.73
Rot. Bonds4

About (8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 146398742) has the molecular formula C28H39N5 and a molecular weight of 445.66 g/mol. Its IUPAC name is (8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID146398742
Molecular FormulaC28H39N5
Molecular Weight445.66 g/mol
Exact Mass445.32
IUPAC Name(8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN1Cc2cccc(N3CCN4CCC[C@@H]4C3)c2C[C@@H]1CN(C)[C@H]1CCCc2cccnc21
InChIInChI=1S/C28H39N5/c1-30-18-22-8-4-11-26(33-16-15-32-14-6-10-23(32)20-33)25(22)17-24(30)19-31(2)27-12-3-7-21-9-5-13-29-28(21)27/h4-5,8-9,11,13,23-24,27H,3,6-7,10,12,14-20H2,1-2H3/t23-,24-,27+/m1/s1
InChIKeyNKNVYEGFLJTKGF-OASJLCFRSA-N
XLogP3.73
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.66
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine with MolForge

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Launch Full Analysis

Related Compounds

(8S)-N-[[(3R)-5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 160703903
(8S)-N-[2-[(3R)-5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 146399131
(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
(8S)-N-[[(3R)-5-(2,2-dimethylmorpholin-4-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 153453189
tert-butyl (3R)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-thiomorpholin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146398904
tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(oxetan-3-yl)piperazine
CID 161244454
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
5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 135313781
(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-[[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
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

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine (CID 146398742) is (8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine is CN1Cc2cccc(N3CCN4CCC[C@@H]4C3)c2C[C@@H]1CN(C)[C@H]1CCCc2cccnc21.
What is the InChIKey of (8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is NKNVYEGFLJTKGF-OASJLCFRSA-N. The full InChI is InChI=1S/C28H39N5/c1-30-18-22-8-4-11-26(33-16-15-32-14-6-10-23(32)20-33)25(22)17-24(30)19-31(2)27-12-3-7-21-9-5-13-29-28(21)27/h4-5,8-9,11,13,23-24,27H,3,6-7,10,12,14-20H2,1-2H3/t23-,24-,27+/m1/s1.
What are the key properties of (8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 445.66 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 146398742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).