1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine

C72H126N12 — CID 140550200

IUPAC1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
SMILESC1CCC(N(C2CC(N(C3CCCCN3)C3NCCC4CCCCC43)C3CCC4C5C(CCC2C35)C(N(C2CCCCN2)C2NCCC3CCCCC32)CC4N(C2CCCCN2)C2NCCC3CCCCC32)C2NCCC3CCCCC32)NC1
InChIInChI=1S/C72H126N12/c1-5-21-51-47(17-1)33-41-77-69(51)81(63-25-9-13-37-73-63)59-45-60(82(64-26-10-14-38-74-64)70-52-22-6-2-18-48(52)34-42-78-70)56-31-32-58-62(84(66-28-12-16-40-76-66)72-54-24-8-4-20-50(54)36-44-80-72)46-61(57-30-29-55(59)67(56)68(57)58)83(65-27-11-15-39-75-65)71-53-23-7-3-19-49(53)35-43-79-71/h47-80H,1-46H2
InChIKeyRFLXVZRIPUMJDV-UHFFFAOYSA-N
MW1159.88 g/mol
LogP10.66
Rot. Bonds12

About 1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine (PubChem CID 140550200) has the molecular formula C72H126N12 and a molecular weight of 1159.88 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine.

Molecular Properties

Compound Name1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
PubChem CID140550200
Molecular FormulaC72H126N12
Molecular Weight1159.88 g/mol
Exact Mass1159.02
IUPAC Name1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
SMILESC1CCC(N(C2CC(N(C3CCCCN3)C3NCCC4CCCCC43)C3CCC4C5C(CCC2C35)C(N(C2CCCCN2)C2NCCC3CCCCC32)CC4N(C2CCCCN2)C2NCCC3CCCCC32)C2NCCC3CCCCC32)NC1
InChIInChI=1S/C72H126N12/c1-5-21-51-47(17-1)33-41-77-69(51)81(63-25-9-13-37-73-63)59-45-60(82(64-26-10-14-38-74-64)70-52-22-6-2-18-48(52)34-42-78-70)56-31-32-58-62(84(66-28-12-16-40-76-66)72-54-24-8-4-20-50(54)36-44-80-72)46-61(57-30-29-55(59)67(56)68(57)58)83(65-27-11-15-39-75-65)71-53-23-7-3-19-49(53)35-43-79-71/h47-80H,1-46H2
InChIKeyRFLXVZRIPUMJDV-UHFFFAOYSA-N
XLogP10.66
TPSA109.20 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001159.88
LogP ≤ 510.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine?
The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine (CID 140550200) is 1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine.
What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine?
The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine is C1CCC(N(C2CC(N(C3CCCCN3)C3NCCC4CCCCC43)C3CCC4C5C(CCC2C35)C(N(C2CCCCN2)C2NCCC3CCCCC32)CC4N(C2CCCCN2)C2NCCC3CCCCC32)C2NCCC3CCCCC32)NC1.
What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine?
The InChIKey is RFLXVZRIPUMJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H126N12/c1-5-21-51-47(17-1)33-41-77-69(51)81(63-25-9-13-37-73-63)59-45-60(82(64-26-10-14-38-74-64)70-52-22-6-2-18-48(52)34-42-78-70)56-31-32-58-62(84(66-28-12-16-40-76-66)72-54-24-8-4-20-50(54)36-44-80-72)46-61(57-30-29-55(59)67(56)68(57)58)83(65-27-11-15-39-75-65)71-53-23-7-3-19-49(53)35-43-79-71/h47-80H,1-46H2.
What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine?
1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine has a molecular weight of 1159.88 g/mol, XLogP of 10.66, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine is sourced from PubChem (CID 140550200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).