(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

C27H36N4 — CID 159315888

About (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

(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 (PubChem CID 159315888) has the molecular formula C27H36N4 and a molecular weight of 416.61 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159315888
• Molecular Formula: C27H36N4
• Molecular Weight: 416.61 g/mol
• Exact Mass: 416.29
• IUPAC Name: (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
• SMILES: CN(C[C@@H]1Cc2c(cccc2N2C[C@@H]3CCC[C@H]3C2)CN1)[C@H]1CCCc2cccnc21
• InChI: InChI=1S/C27H36N4/c1-30(26-12-3-6-19-10-5-13-28-27(19)26)18-23-14-24-20(15-29-23)7-4-11-25(24)31-16-21-8-2-9-22(21)17-31/h4-5,7,10-11,13,21-23,26,29H,2-3,6,8-9,12,14-18H2,1H3/t21-,22-,23-,26-/m0/s1
• InChIKey: MPWHDPHWFRRITL-HZLPDVBGSA-N
• XLogP: 4.34
• TPSA: 31.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.61
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN(C[C@@H]1Cc2c(cccc2N2C[C@@H]3CCC[C@H]3C2)CN1)[C@H]1CCCc2cccnc21.

What is the InChIKey of (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?

The InChIKey is MPWHDPHWFRRITL-HZLPDVBGSA-N. The full InChI is InChI=1S/C27H36N4/c1-30(26-12-3-6-19-10-5-13-28-27(19)26)18-23-14-24-20(15-29-23)7-4-11-25(24)31-16-21-8-2-9-22(21)17-31/h4-5,7,10-11,13,21-23,26,29H,2-3,6,8-9,12,14-18H2,1H3/t21-,22-,23-,26-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 416.61 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159315888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).