8-(1,2,4a,8a-tetrahydroisoquinolin-1-yl)-22-[5-(1,2-dihydropyridin-5-yl)-3-pyridinyl]-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 129310811

About 8-(1,2,4a,8a-tetrahydroisoquinolin-1-yl)-22-[5-(1,2-dihydropyridin-5-yl)-3-pyridinyl]-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-(1,2,4a,8a-tetrahydroisoquinolin-1-yl)-22-[5-(1,2-dihydropyridin-5-yl)-3-pyridinyl]-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 129310811) has the molecular formula C39H31N5 and a molecular weight of 569.71 g/mol. Its IUPAC name is 8-(1,2,4a,8a-tetrahydroisoquinolin-1-yl)-22-[5-(1,2-dihydropyridin-5-yl)-3-pyridinyl]-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-(1,2,4a,8a-tetrahydroisoquinolin-1-yl)-22-[5-(1,2-dihydropyridin-5-yl)-3-pyridinyl]-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: 129310811
• Molecular Formula: C39H31N5
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.26
• IUPAC Name: 8-(1,2,4a,8a-tetrahydroisoquinolin-1-yl)-22-[5-(1,2-dihydropyridin-5-yl)-3-pyridinyl]-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=CC2C=CNC(N3c4ccccc4-c4c(n(-c5cncc(C6=CNCC=C6)c5)c5ccccc45)-c4ccccc43)C2C=C1
• InChI: InChI=1S/C39H31N5/c1-2-12-30-26(10-1)19-21-42-39(30)44-35-17-7-4-14-32(35)37-31-13-3-6-16-34(31)43(38(37)33-15-5-8-18-36(33)44)29-22-28(24-41-25-29)27-11-9-20-40-23-27/h1-19,21-26,30,39-40,42H,20H2
• InChIKey: WPSYAEPGKOUXTE-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 45.12 Ų
• H-Bond Donors: 2
• 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	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-(1,2,4a,8a-tetrahydroisoquinolin-1-yl)-22-[5-(1,2-dihydropyridin-5-yl)-3-pyridinyl]-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-(1,2,4a,8a-tetrahydroisoquinolin-1-yl)-22-[5-(1,2-dihydropyridin-5-yl)-3-pyridinyl]-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 129310811) is 8-(1,2,4a,8a-tetrahydroisoquinolin-1-yl)-22-[5-(1,2-dihydropyridin-5-yl)-3-pyridinyl]-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-(1,2,4a,8a-tetrahydroisoquinolin-1-yl)-22-[5-(1,2-dihydropyridin-5-yl)-3-pyridinyl]-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-(1,2,4a,8a-tetrahydroisoquinolin-1-yl)-22-[5-(1,2-dihydropyridin-5-yl)-3-pyridinyl]-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=CC2C=CNC(N3c4ccccc4-c4c(n(-c5cncc(C6=CNCC=C6)c5)c5ccccc45)-c4ccccc43)C2C=C1.

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

What are the key properties of 8-(1,2,4a,8a-tetrahydroisoquinolin-1-yl)-22-[5-(1,2-dihydropyridin-5-yl)-3-pyridinyl]-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-(1,2,4a,8a-tetrahydroisoquinolin-1-yl)-22-[5-(1,2-dihydropyridin-5-yl)-3-pyridinyl]-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 8.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,2,4a,8a-tetrahydroisoquinolin-1-yl)-22-[5-(1,2-dihydropyridin-5-yl)-3-pyridinyl]-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 129310811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).