N-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

C22H25BrN2O3 — CID 56565317

IUPACN-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)NCC(C)(C)c3ccc(Br)cc3)c(=O)[nH]c2C1
InChIInChI=1S/C22H25BrN2O3/c1-21(2)10-17-15(18(26)11-21)9-16(20(28)25-17)19(27)24-12-22(3,4)13-5-7-14(23)8-6-13/h5-9H,10-12H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyPRNRFQUYQGSPJI-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.00
Rot. Bonds4

About N-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

N-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (PubChem CID 56565317) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
PubChem CID56565317
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC NameN-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)NCC(C)(C)c3ccc(Br)cc3)c(=O)[nH]c2C1
InChIInChI=1S/C22H25BrN2O3/c1-21(2)10-17-15(18(26)11-21)9-16(20(28)25-17)19(27)24-12-22(3,4)13-5-7-14(23)8-6-13/h5-9H,10-12H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyPRNRFQUYQGSPJI-UHFFFAOYSA-N
XLogP4.00
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (CID 56565317) is N-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is CC1(C)CC(=O)c2cc(C(=O)NCC(C)(C)c3ccc(Br)cc3)c(=O)[nH]c2C1.
What is the InChIKey of N-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
The InChIKey is PRNRFQUYQGSPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-21(2)10-17-15(18(26)11-21)9-16(20(28)25-17)19(27)24-12-22(3,4)13-5-7-14(23)8-6-13/h5-9H,10-12H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
N-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide has a molecular weight of 445.36 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 56565317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).