8-(1,2-dihydroisoquinolin-1-yl)-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

C35H25N3 — CID 129306888

IUPAC8-(1,2-dihydroisoquinolin-1-yl)-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
SMILESC1=Cc2ccccc2C(N2c3ccccc3-c3c(n(-c4ccccc4)c4ccccc34)-c3ccccc32)N1
InChIInChI=1S/C35H25N3/c1-2-13-25(14-3-1)37-30-19-9-6-16-27(30)33-28-17-7-10-20-31(28)38(32-21-11-8-18-29(32)34(33)37)35-26-15-5-4-12-24(26)22-23-36-35/h1-23,35-36H
InChIKeyXTTKSHGFRRTQHM-UHFFFAOYSA-N
MW487.61 g/mol
LogP8.69
Rot. Bonds2

About 8-(1,2-dihydroisoquinolin-1-yl)-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

8-(1,2-dihydroisoquinolin-1-yl)-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 (PubChem CID 129306888) has the molecular formula C35H25N3 and a molecular weight of 487.61 g/mol. Its IUPAC name is 8-(1,2-dihydroisoquinolin-1-yl)-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.

Molecular Properties

Compound Name8-(1,2-dihydroisoquinolin-1-yl)-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
PubChem CID129306888
Molecular FormulaC35H25N3
Molecular Weight487.61 g/mol
Exact Mass487.20
IUPAC Name8-(1,2-dihydroisoquinolin-1-yl)-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
SMILESC1=Cc2ccccc2C(N2c3ccccc3-c3c(n(-c4ccccc4)c4ccccc34)-c3ccccc32)N1
InChIInChI=1S/C35H25N3/c1-2-13-25(14-3-1)37-30-19-9-6-16-27(30)33-28-17-7-10-20-31(28)38(32-21-11-8-18-29(32)34(33)37)35-26-15-5-4-12-24(26)22-23-36-35/h1-23,35-36H
InChIKeyXTTKSHGFRRTQHM-UHFFFAOYSA-N
XLogP8.69
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-(1,2-dihydroisoquinolin-1-yl)-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 with MolForge

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Related Compounds

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
22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
CID 129305431
22-phenyl-8-[6-[6-(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-decaen-8-yl)-2-pyridinyl]-2-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 145004224
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
8-[4-(2,6-diphenylpyrimidin-4-yl)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 118181249
N-[4-[4-(8,22-diphenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaen-12-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 129208110
22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 159131557
8-[4-(4-carbazol-9-ylphenyl)phenyl]-17-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
CID 118685529
9-(4-phenylphenyl)-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3,5,7,11,13,15(19),16-nonaene
CID 129208210
8-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]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 163903393
8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-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 137213601
22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene
CID 129301370

Frequently Asked Questions

What is the IUPAC name of 8-(1,2-dihydroisoquinolin-1-yl)-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?
The IUPAC name of 8-(1,2-dihydroisoquinolin-1-yl)-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 129306888) is 8-(1,2-dihydroisoquinolin-1-yl)-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.
What is the SMILES notation for 8-(1,2-dihydroisoquinolin-1-yl)-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?
The canonical SMILES for 8-(1,2-dihydroisoquinolin-1-yl)-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 is C1=Cc2ccccc2C(N2c3ccccc3-c3c(n(-c4ccccc4)c4ccccc34)-c3ccccc32)N1.
What is the InChIKey of 8-(1,2-dihydroisoquinolin-1-yl)-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?
The InChIKey is XTTKSHGFRRTQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3/c1-2-13-25(14-3-1)37-30-19-9-6-16-27(30)33-28-17-7-10-20-31(28)38(32-21-11-8-18-29(32)34(33)37)35-26-15-5-4-12-24(26)22-23-36-35/h1-23,35-36H.
What are the key properties of 8-(1,2-dihydroisoquinolin-1-yl)-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?
8-(1,2-dihydroisoquinolin-1-yl)-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 has a molecular weight of 487.61 g/mol, XLogP of 8.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,2-dihydroisoquinolin-1-yl)-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 is sourced from PubChem (CID 129306888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).