3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone

C26H27N3O — CID 5161748

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
SMILESCC12CCC(C(=O)N3CCc4ccccc4C3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C26H27N3O/c1-24(2)25(3)13-14-26(24,22-21(25)27-19-10-6-7-11-20(19)28-22)23(30)29-15-12-17-8-4-5-9-18(17)16-29/h4-11H,12-16H2,1-3H3
InChIKeyOZSLYADJESYPHB-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.54
Rot. Bonds1

About 3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone (PubChem CID 5161748) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
PubChem CID5161748
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
SMILESCC12CCC(C(=O)N3CCc4ccccc4C3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C26H27N3O/c1-24(2)25(3)13-14-26(24,22-21(25)27-19-10-6-7-11-20(19)28-22)23(30)29-15-12-17-8-4-5-9-18(17)16-29/h4-11H,12-16H2,1-3H3
InChIKeyOZSLYADJESYPHB-UHFFFAOYSA-N
XLogP4.54
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone with MolForge

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
CID 3262290
3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
CID 5178532
(4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone
CID 7454896
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 4730795
(1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 6542196
(1-methylpiperidin-4-yl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
CID 19154676
(1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 98085922
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
CID 4729472
(1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid
CID 124500696
12,15,15-trimethyl-N-phenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 3159353
12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5156350
N-(2,3-dichlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728741

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone (CID 5161748) is 3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone is CC12CCC(C(=O)N3CCc4ccccc4C3)(c3nc4ccccc4nc31)C2(C)C.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
The InChIKey is OZSLYADJESYPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-24(2)25(3)13-14-26(24,22-21(25)27-19-10-6-7-11-20(19)28-22)23(30)29-15-12-17-8-4-5-9-18(17)16-29/h4-11H,12-16H2,1-3H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone has a molecular weight of 397.52 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone is sourced from PubChem (CID 5161748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).