(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

C56H78N10 — CID 160703903

IUPAC(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
SMILESCN1Cc2cccc(N3CCN4CCC[C@@H]4C3)c2C[C@@H]1CN(C)[C@H]1CCCc2cccnc21.CN1Cc2cccc(N3CCN4CCC[C@H]4C3)c2C[C@@H]1CN(C)[C@H]1CCCc2cccnc21
InChIInChI=1S/2C28H39N5/c2*1-30-18-22-8-4-11-26(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/h2*4-5,8-9,11,13,23-24,27H,3,6-7,10,12,14-20H2,1-2H3/t23-,24+,27-;23-,24-,27+/m01/s1
InChIKeyRQYWRLXMIMOCFE-BHQFUWPFSA-N
MW891.31 g/mol
LogP7.46
Rot. Bonds8

About (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

(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 (PubChem CID 160703903) has the molecular formula C56H78N10 and a molecular weight of 891.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160703903
Molecular FormulaC56H78N10
Molecular Weight891.31 g/mol
Exact Mass890.64
IUPAC Name(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
SMILESCN1Cc2cccc(N3CCN4CCC[C@@H]4C3)c2C[C@@H]1CN(C)[C@H]1CCCc2cccnc21.CN1Cc2cccc(N3CCN4CCC[C@H]4C3)c2C[C@@H]1CN(C)[C@H]1CCCc2cccnc21
InChIInChI=1S/2C28H39N5/c2*1-30-18-22-8-4-11-26(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/h2*4-5,8-9,11,13,23-24,27H,3,6-7,10,12,14-20H2,1-2H3/t23-,24+,27-;23-,24-,27+/m01/s1
InChIKeyRQYWRLXMIMOCFE-BHQFUWPFSA-N
XLogP7.46
TPSA51.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.31
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1Cc2cccc(N3CCN4CCC[C@@H]4C3)c2C[C@@H]1CN(C)[C@H]1CCCc2cccnc21.CN1Cc2cccc(N3CCN4CCC[C@H]4C3)c2C[C@@H]1CN(C)[C@H]1CCCc2cccnc21.
What is the InChIKey of (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?
The InChIKey is RQYWRLXMIMOCFE-BHQFUWPFSA-N. The full InChI is InChI=1S/2C28H39N5/c2*1-30-18-22-8-4-11-26(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/h2*4-5,8-9,11,13,23-24,27H,3,6-7,10,12,14-20H2,1-2H3/t23-,24+,27-;23-,24-,27+/m01/s1.
What are the key properties of (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?
(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 has a molecular weight of 891.31 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160703903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).