8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene

C40H33N5 — CID 129310822

IUPAC8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene
SMILESCC1CN=C(N2C3=C(CCCC3)c3c(n(-c4cncc(-c5cccnc5)c4)c4ccccc34)-c3ccccc32)c2ccccc21
InChIInChI=1S/C40H33N5/c1-26-22-43-40(31-13-3-2-12-30(26)31)45-36-18-8-5-15-33(36)38-32-14-4-7-17-35(32)44(39(38)34-16-6-9-19-37(34)45)29-21-28(24-42-25-29)27-11-10-20-41-23-27/h2-4,6-7,9-14,16-17,19-21,23-26H,5,8,15,18,22H2,1H3
InChIKeyIXYBADWNQHARFC-UHFFFAOYSA-N
MW583.74 g/mol
LogP9.42
Rot. Bonds2

About 8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene

8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene (PubChem CID 129310822) has the molecular formula C40H33N5 and a molecular weight of 583.74 g/mol. Its IUPAC name is 8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene.

Molecular Properties

Compound Name8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene
PubChem CID129310822
Molecular FormulaC40H33N5
Molecular Weight583.74 g/mol
Exact Mass583.27
IUPAC Name8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene
SMILESCC1CN=C(N2C3=C(CCCC3)c3c(n(-c4cncc(-c5cccnc5)c4)c4ccccc34)-c3ccccc32)c2ccccc21
InChIInChI=1S/C40H33N5/c1-26-22-43-40(31-13-3-2-12-30(26)31)45-36-18-8-5-15-33(36)38-32-14-4-7-17-35(32)44(39(38)34-16-6-9-19-37(34)45)29-21-28(24-42-25-29)27-11-10-20-41-23-27/h2-4,6-7,9-14,16-17,19-21,23-26H,5,8,15,18,22H2,1H3
InChIKeyIXYBADWNQHARFC-UHFFFAOYSA-N
XLogP9.42
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene with MolForge

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Related Compounds

22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-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;8-isoquinolin-1-yl-22-(5-pyridin-3-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 160687792
9-(5-naphthalen-2-yl-3-pyridinyl)-6-[9-(2-phenylphenyl)carbazol-3-yl]pyrido[3,4-b]indole
CID 130355744
22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-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;8-isoquinolin-1-yl-22-(5-pyridin-3-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;22-isoquinolin-3-yl-8-(3-quinolin-2-ylphenyl)-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 161032769
3-carbazol-9-yl-9-(3-pyridin-3-ylphenyl)carbazole
CID 126749641
3,9-diphenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(4-pyridin-3-ylphenyl)carbazole
CID 160711176
8-[3-[6-(3-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-22-phenyl-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 118685472
22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
CID 129254845
3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole
CID 129260453
methylphosphane;8-phenyl-22-[4-[4-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)phenyl]phenyl]-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 145004152
16-[2-(3,5-dipyridin-3-ylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 118458438
22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-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 158107047
9-phenyl-3-[9-(4-pyridin-3-ylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 129074552

Frequently Asked Questions

What is the IUPAC name of 8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene?
The IUPAC name of 8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene (CID 129310822) is 8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene.
What is the SMILES notation for 8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene?
The canonical SMILES for 8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene is CC1CN=C(N2C3=C(CCCC3)c3c(n(-c4cncc(-c5cccnc5)c4)c4ccccc34)-c3ccccc32)c2ccccc21.
What is the InChIKey of 8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene?
The InChIKey is IXYBADWNQHARFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N5/c1-26-22-43-40(31-13-3-2-12-30(26)31)45-36-18-8-5-15-33(36)38-32-14-4-7-17-35(32)44(39(38)34-16-6-9-19-37(34)45)29-21-28(24-42-25-29)27-11-10-20-41-23-27/h2-4,6-7,9-14,16-17,19-21,23-26H,5,8,15,18,22H2,1H3.
What are the key properties of 8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene?
8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene has a molecular weight of 583.74 g/mol, XLogP of 9.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methyl-3,4-dihydroisoquinolin-1-yl)-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),16,18,20-octaene is sourced from PubChem (CID 129310822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).