4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine

C78H98N12O3 — CID 146398753

About 4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine

4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine (PubChem CID 146398753) has the molecular formula C78H98N12O3 and a molecular weight of 1251.72 g/mol. Its IUPAC name is 4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine.

Molecular Properties

• Compound Name: 4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine
• PubChem CID: 146398753
• Molecular Formula: C78H98N12O3
• Molecular Weight: 1251.72 g/mol
• Exact Mass: 1250.79
• IUPAC Name: 4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine
• SMILES: c1cnc2c(c1)CC[C@@H]1CCCN(C[C@H]3Cc4c(cc(C5C[C@@H]6CCCN(C[C@H]7Cc8c(cc(C9C[C@H]%10CCCN(C[C@H]%11Cc%12c(cccc%12N%12CCOCC%12)CN%11)[C@@H]%10c%10ncccc%109)cc8N8CCOCC8)CN7)[C@@H]6c6ncccc65)cc4N4CCOCC4)CN3)[C@@H]21
• InChI: InChI=1S/C78H98N12O3/c1-8-55-45-82-60(42-67(55)70(15-1)85-24-30-91-31-25-85)49-89-22-6-11-53-38-65(63-13-3-19-80-74(63)77(53)89)57-37-59-47-84-62(44-69(59)72(41-57)87-28-34-93-35-29-87)50-90-23-7-12-54-39-66(64-14-4-20-81-75(64)78(54)90)56-36-58-46-83-61(43-68(58)71(40-56)86-26-32-92-33-27-86)48-88-21-5-10-52-17-16-51-9-2-18-79-73(51)76(52)88/h1-4,8-9,13-15,18-20,36-37,40-41,52-54,60-62,65-66,76-78,82-84H,5-7,10-12,16-17,21-35,38-39,42-50H2/t52-,53+,54-,60+,61+,62+,65?,66?,76+,77-,78-/m0/s1
• InChIKey: RQUZKUZSMYJGMA-JKBAHCLMSA-N
• XLogP: 9.80
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.72
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine?

The IUPAC name of 4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine (CID 146398753) is 4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine.

What is the SMILES notation for 4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine?

The canonical SMILES for 4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine is c1cnc2c(c1)CC[C@@H]1CCCN(C[C@H]3Cc4c(cc(C5C[C@@H]6CCCN(C[C@H]7Cc8c(cc(C9C[C@H]%10CCCN(C[C@H]%11Cc%12c(cccc%12N%12CCOCC%12)CN%11)[C@@H]%10c%10ncccc%109)cc8N8CCOCC8)CN7)[C@@H]6c6ncccc65)cc4N4CCOCC4)CN3)[C@@H]21.

What is the InChIKey of 4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine?

The InChIKey is RQUZKUZSMYJGMA-JKBAHCLMSA-N. The full InChI is InChI=1S/C78H98N12O3/c1-8-55-45-82-60(42-67(55)70(15-1)85-24-30-91-31-25-85)49-89-22-6-11-53-38-65(63-13-3-19-80-74(63)77(53)89)57-37-59-47-84-62(44-69(59)72(41-57)87-28-34-93-35-29-87)50-90-23-7-12-54-39-66(64-14-4-20-81-75(64)78(54)90)56-36-58-46-83-61(43-68(58)71(40-56)86-26-32-92-33-27-86)48-88-21-5-10-52-17-16-51-9-2-18-79-73(51)76(52)88/h1-4,8-9,13-15,18-20,36-37,40-41,52-54,60-62,65-66,76-78,82-84H,5-7,10-12,16-17,21-35,38-39,42-50H2/t52-,53+,54-,60+,61+,62+,65?,66?,76+,77-,78-/m0/s1.

What are the key properties of 4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine?

4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine has a molecular weight of 1251.72 g/mol, XLogP of 9.80, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine is sourced from PubChem (CID 146398753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).