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

C26H26N4O3 — CID 5178532

IUPAC3,4-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
SMILESCC12CCC(C(=O)N3CCc4ccccc4C3)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C
InChIInChI=1S/C26H26N4O3/c1-24(2)25(3)11-12-26(24,23(31)29-13-10-16-6-4-5-7-17(16)15-29)22-21(25)27-19-9-8-18(30(32)33)14-20(19)28-22/h4-9,14H,10-13,15H2,1-3H3
InChIKeyFMABVJJCNCICBZ-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.45
Rot. Bonds2

About 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

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 (PubChem CID 5178532) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4-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
PubChem CID5178532
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3,4-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
SMILESCC12CCC(C(=O)N3CCc4ccccc4C3)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C
InChIInChI=1S/C26H26N4O3/c1-24(2)25(3)11-12-26(24,23(31)29-13-10-16-6-4-5-7-17(16)15-29)22-21(25)27-19-9-8-18(30(32)33)14-20(19)28-22/h4-9,14H,10-13,15H2,1-3H3
InChIKeyFMABVJJCNCICBZ-UHFFFAOYSA-N
XLogP4.45
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCC(C(=O)N3CCc4ccccc4C3)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C.
What is the InChIKey of 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?
The InChIKey is FMABVJJCNCICBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-24(2)25(3)11-12-26(24,23(31)29-13-10-16-6-4-5-7-17(16)15-29)22-21(25)27-19-9-8-18(30(32)33)14-20(19)28-22/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 442.52 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5178532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).