8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C52H41N3 — CID 129301031

About 8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 129301031) has the molecular formula C52H41N3 and a molecular weight of 707.92 g/mol. Its IUPAC name is 8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 129301031
• Molecular Formula: C52H41N3
• Molecular Weight: 707.92 g/mol
• Exact Mass: 707.33
• IUPAC Name: 8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: CC12CNC=CC1C=CC=C2C1C=CC(c2cccc(N3c4ccccc4-c4c(n(-c5ccc6ccccc6c5)c5ccccc45)-c4ccccc43)c2)=CC1
• InChI: InChI=1S/C52H41N3/c1-52-34-53-31-30-40(52)15-11-20-46(52)37-26-24-36(25-27-37)39-14-10-16-41(32-39)54-47-21-7-4-17-43(47)50-44-18-5-8-22-48(44)55(51(50)45-19-6-9-23-49(45)54)42-29-28-35-12-2-3-13-38(35)33-42/h2-26,28-33,37,40,53H,27,34H2,1H3
• InChIKey: AUSAGGNCHHMGBU-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 20.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.92
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 129301031) is 8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is CC12CNC=CC1C=CC=C2C1C=CC(c2cccc(N3c4ccccc4-c4c(n(-c5ccc6ccccc6c5)c5ccccc45)-c4ccccc43)c2)=CC1.

What is the InChIKey of 8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is AUSAGGNCHHMGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41N3/c1-52-34-53-31-30-40(52)15-11-20-46(52)37-26-24-36(25-27-37)39-14-10-16-41(32-39)54-47-21-7-4-17-43(47)50-44-18-5-8-22-48(44)55(51(50)45-19-6-9-23-49(45)54)42-29-28-35-12-2-3-13-38(35)33-42/h2-26,28-33,37,40,53H,27,34H2,1H3.

What are the key properties of 8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 707.92 g/mol, XLogP of 13.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 129301031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).