1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one

C29H25N7O — CID 20874882

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
SMILESO=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)N1CCc2ccccc2C1
InChIInChI=1S/C29H25N7O/c37-26(34-18-17-20-9-4-5-12-22(20)19-34)16-8-15-25-31-32-29-35(25)24-14-7-6-13-23(24)28-30-27(33-36(28)29)21-10-2-1-3-11-21/h1-7,9-14H,8,15-19H2
InChIKeyOKHWMUCVXBVZBI-UHFFFAOYSA-N
MW487.57 g/mol
LogP4.50
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one (PubChem CID 20874882) has the molecular formula C29H25N7O and a molecular weight of 487.57 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
PubChem CID20874882
Molecular FormulaC29H25N7O
Molecular Weight487.57 g/mol
Exact Mass487.21
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
SMILESO=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)N1CCc2ccccc2C1
InChIInChI=1S/C29H25N7O/c37-26(34-18-17-20-9-4-5-12-22(20)19-34)16-8-15-25-31-32-29-35(25)24-14-7-6-13-23(24)28-30-27(33-36(28)29)21-10-2-1-3-11-21/h1-7,9-14H,8,15-19H2
InChIKeyOKHWMUCVXBVZBI-UHFFFAOYSA-N
XLogP4.50
TPSA80.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one with MolForge

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Related Compounds

1-[4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanoyl]piperidine-4-carboxamide
CID 20874881
1-(4-benzylpiperidin-1-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874905
1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874921
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874906
N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide
CID 20874875
N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide
CID 20874917
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874861
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 20874869
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one
CID 110385647
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one
CID 135872230

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one (CID 20874882) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one is O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one?
The InChIKey is OKHWMUCVXBVZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O/c37-26(34-18-17-20-9-4-5-12-22(20)19-34)16-8-15-25-31-32-29-35(25)24-14-7-6-13-23(24)28-30-27(33-36(28)29)21-10-2-1-3-11-21/h1-7,9-14H,8,15-19H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one has a molecular weight of 487.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one is sourced from PubChem (CID 20874882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).