(5,7-dibromoquinolin-8-yl) 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-carboxylate

C28H25Br2N3O2 — CID 3264239

IUPAC(5,7-dibromoquinolin-8-yl) 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-carboxylate
SMILESCc1cc2nc3c(nc2cc1C)C1(C(=O)Oc2c(Br)cc(Br)c4cccnc24)CCC3(C)C1(C)C
InChIInChI=1S/C28H25Br2N3O2/c1-14-11-19-20(12-15(14)2)33-24-23(32-19)27(5)8-9-28(24,26(27,3)4)25(34)35-22-18(30)13-17(29)16-7-6-10-31-21(16)22/h6-7,10-13H,8-9H2,1-5H3
InChIKeyHRPHUOGJGHYMPT-UHFFFAOYSA-N
MW595.34 g/mol
LogP7.25
Rot. Bonds2

About (5,7-dibromoquinolin-8-yl) 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-carboxylate

(5,7-dibromoquinolin-8-yl) 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-carboxylate (PubChem CID 3264239) has the molecular formula C28H25Br2N3O2 and a molecular weight of 595.34 g/mol. Its IUPAC name is (5,7-dibromoquinolin-8-yl) 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-carboxylate.

Molecular Properties

Compound Name(5,7-dibromoquinolin-8-yl) 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-carboxylate
PubChem CID3264239
Molecular FormulaC28H25Br2N3O2
Molecular Weight595.34 g/mol
Exact Mass593.03
IUPAC Name(5,7-dibromoquinolin-8-yl) 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-carboxylate
SMILESCc1cc2nc3c(nc2cc1C)C1(C(=O)Oc2c(Br)cc(Br)c4cccnc24)CCC3(C)C1(C)C
InChIInChI=1S/C28H25Br2N3O2/c1-14-11-19-20(12-15(14)2)33-24-23(32-19)27(5)8-9-28(24,26(27,3)4)25(34)35-22-18(30)13-17(29)16-7-6-10-31-21(16)22/h6-7,10-13H,8-9H2,1-5H3
InChIKeyHRPHUOGJGHYMPT-UHFFFAOYSA-N
XLogP7.25
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.34
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (5,7-dibromoquinolin-8-yl) 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5,7-dibromoquinolin-8-yl) 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-carboxylate?
The IUPAC name of (5,7-dibromoquinolin-8-yl) 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-carboxylate (CID 3264239) is (5,7-dibromoquinolin-8-yl) 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-carboxylate.
What is the SMILES notation for (5,7-dibromoquinolin-8-yl) 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-carboxylate?
The canonical SMILES for (5,7-dibromoquinolin-8-yl) 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-carboxylate is Cc1cc2nc3c(nc2cc1C)C1(C(=O)Oc2c(Br)cc(Br)c4cccnc24)CCC3(C)C1(C)C.
What is the InChIKey of (5,7-dibromoquinolin-8-yl) 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-carboxylate?
The InChIKey is HRPHUOGJGHYMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Br2N3O2/c1-14-11-19-20(12-15(14)2)33-24-23(32-19)27(5)8-9-28(24,26(27,3)4)25(34)35-22-18(30)13-17(29)16-7-6-10-31-21(16)22/h6-7,10-13H,8-9H2,1-5H3.
What are the key properties of (5,7-dibromoquinolin-8-yl) 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-carboxylate?
(5,7-dibromoquinolin-8-yl) 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-carboxylate has a molecular weight of 595.34 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dibromoquinolin-8-yl) 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-carboxylate is sourced from PubChem (CID 3264239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).