N-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide

C29H30BrN3O3 — CID 54585305

IUPACN-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide
SMILESCC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccncc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(Br)c1
InChIInChI=1S/C29H30BrN3O3/c1-28(2)13-20-25(22(34)15-28)24(18-6-5-7-19(30)12-18)26-21(14-29(3,4)16-23(26)35)33(20)32-27(36)17-8-10-31-11-9-17/h5-12,24H,13-16H2,1-4H3,(H,32,36)
InChIKeyIAUQELOIRIGBLU-UHFFFAOYSA-N
MW548.48 g/mol
LogP5.87
Rot. Bonds3

About N-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide

N-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide (PubChem CID 54585305) has the molecular formula C29H30BrN3O3 and a molecular weight of 548.48 g/mol. Its IUPAC name is N-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide
PubChem CID54585305
Molecular FormulaC29H30BrN3O3
Molecular Weight548.48 g/mol
Exact Mass547.15
IUPAC NameN-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide
SMILESCC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccncc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(Br)c1
InChIInChI=1S/C29H30BrN3O3/c1-28(2)13-20-25(22(34)15-28)24(18-6-5-7-19(30)12-18)26-21(14-29(3,4)16-23(26)35)33(20)32-27(36)17-8-10-31-11-9-17/h5-12,24H,13-16H2,1-4H3,(H,32,36)
InChIKeyIAUQELOIRIGBLU-UHFFFAOYSA-N
XLogP5.87
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide?
The IUPAC name of N-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide (CID 54585305) is N-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide is CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccncc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(Br)c1.
What is the InChIKey of N-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide?
The InChIKey is IAUQELOIRIGBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O3/c1-28(2)13-20-25(22(34)15-28)24(18-6-5-7-19(30)12-18)26-21(14-29(3,4)16-23(26)35)33(20)32-27(36)17-8-10-31-11-9-17/h5-12,24H,13-16H2,1-4H3,(H,32,36).
What are the key properties of N-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide?
N-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide has a molecular weight of 548.48 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(3-bromophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]pyridine-4-carboxamide is sourced from PubChem (CID 54585305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).