22-(1,2-dihydropyridin-6-yl)-8-[4-(1,2-dihydropyridin-6-yl)-1,2-dihydroisoquinolin-1-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

C39H31N5 — CID 129306681

About 22-(1,2-dihydropyridin-6-yl)-8-[4-(1,2-dihydropyridin-6-yl)-1,2-dihydroisoquinolin-1-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

22-(1,2-dihydropyridin-6-yl)-8-[4-(1,2-dihydropyridin-6-yl)-1,2-dihydroisoquinolin-1-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 129306681) has the molecular formula C39H31N5 and a molecular weight of 569.71 g/mol. Its IUPAC name is 22-(1,2-dihydropyridin-6-yl)-8-[4-(1,2-dihydropyridin-6-yl)-1,2-dihydroisoquinolin-1-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: 22-(1,2-dihydropyridin-6-yl)-8-[4-(1,2-dihydropyridin-6-yl)-1,2-dihydroisoquinolin-1-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: 129306681
• Molecular Formula: C39H31N5
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.26
• IUPAC Name: 22-(1,2-dihydropyridin-6-yl)-8-[4-(1,2-dihydropyridin-6-yl)-1,2-dihydroisoquinolin-1-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: C1=CCNC(C2=CNC(N3c4ccccc4-c4c(n(C5=CC=CCN5)c5ccccc45)-c4ccccc43)c3ccccc32)=C1
• InChI: InChI=1S/C39H31N5/c1-2-14-27-26(13-1)31(32-18-9-11-23-40-32)25-42-39(27)43-33-19-6-3-15-28(33)37-29-16-4-7-20-34(29)44(36-22-10-12-24-41-36)38(37)30-17-5-8-21-35(30)43/h1-22,25,39-42H,23-24H2
• InChIKey: RIHRFSAZECUVFG-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 44.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 22-(1,2-dihydropyridin-6-yl)-8-[4-(1,2-dihydropyridin-6-yl)-1,2-dihydroisoquinolin-1-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 22-(1,2-dihydropyridin-6-yl)-8-[4-(1,2-dihydropyridin-6-yl)-1,2-dihydroisoquinolin-1-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 129306681) is 22-(1,2-dihydropyridin-6-yl)-8-[4-(1,2-dihydropyridin-6-yl)-1,2-dihydroisoquinolin-1-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 22-(1,2-dihydropyridin-6-yl)-8-[4-(1,2-dihydropyridin-6-yl)-1,2-dihydroisoquinolin-1-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 22-(1,2-dihydropyridin-6-yl)-8-[4-(1,2-dihydropyridin-6-yl)-1,2-dihydroisoquinolin-1-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 C1=CCNC(C2=CNC(N3c4ccccc4-c4c(n(C5=CC=CCN5)c5ccccc45)-c4ccccc43)c3ccccc32)=C1.

What is the InChIKey of 22-(1,2-dihydropyridin-6-yl)-8-[4-(1,2-dihydropyridin-6-yl)-1,2-dihydroisoquinolin-1-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 RIHRFSAZECUVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N5/c1-2-14-27-26(13-1)31(32-18-9-11-23-40-32)25-42-39(27)43-33-19-6-3-15-28(33)37-29-16-4-7-20-34(29)44(36-22-10-12-24-41-36)38(37)30-17-5-8-21-35(30)43/h1-22,25,39-42H,23-24H2.

What are the key properties of 22-(1,2-dihydropyridin-6-yl)-8-[4-(1,2-dihydropyridin-6-yl)-1,2-dihydroisoquinolin-1-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?

22-(1,2-dihydropyridin-6-yl)-8-[4-(1,2-dihydropyridin-6-yl)-1,2-dihydroisoquinolin-1-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 569.71 g/mol, XLogP of 8.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(1,2-dihydropyridin-6-yl)-8-[4-(1,2-dihydropyridin-6-yl)-1,2-dihydroisoquinolin-1-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 129306681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).