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

C28H31N3O — CID 3262290

IUPAC3,4-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
SMILESCc1cc2nc3c(nc2cc1C)C1(C(=O)N2CCc4ccccc4C2)CCC3(C)C1(C)C
InChIInChI=1S/C28H31N3O/c1-17-14-21-22(15-18(17)2)30-24-23(29-21)27(5)11-12-28(24,26(27,3)4)25(32)31-13-10-19-8-6-7-9-20(19)16-31/h6-9,14-15H,10-13,16H2,1-5H3
InChIKeyAILHIORBPRKRPK-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.16
Rot. Bonds1

About 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

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 (PubChem CID 3262290) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4-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
PubChem CID3262290
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name3,4-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
SMILESCc1cc2nc3c(nc2cc1C)C1(C(=O)N2CCc4ccccc4C2)CCC3(C)C1(C)C
InChIInChI=1S/C28H31N3O/c1-17-14-21-22(15-18(17)2)30-24-23(29-21)27(5)11-12-28(24,26(27,3)4)25(32)31-13-10-19-8-6-7-9-20(19)16-31/h6-9,14-15H,10-13,16H2,1-5H3
InChIKeyAILHIORBPRKRPK-UHFFFAOYSA-N
XLogP5.16
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 4730795
(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
(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
(1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 6542196
(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
6,7,12,15,15-pentamethyl-N-prop-2-enyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
CID 3256438
(4-pyrimidin-2-ylpiperazin-1-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 5182973
N,N-bis(2-cyanoethyl)-6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
CID 3258221
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2nc3c(nc2cc1C)C1(C(=O)N2CCc4ccccc4C2)CCC3(C)C1(C)C.
What is the InChIKey of 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?
The InChIKey is AILHIORBPRKRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-17-14-21-22(15-18(17)2)30-24-23(29-21)27(5)11-12-28(24,26(27,3)4)25(32)31-13-10-19-8-6-7-9-20(19)16-31/h6-9,14-15H,10-13,16H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 425.58 g/mol, XLogP of 5.16, 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-(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 is sourced from PubChem (CID 3262290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).