N-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide

C20H20BrN3O2 — CID 91907386

IUPACN-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)N(C)C2CCCN2C3=O)ccc1Br
InChIInChI=1S/C20H20BrN3O2/c1-12-10-14(6-8-16(12)21)22-19(25)13-5-7-15-17(11-13)23(2)18-4-3-9-24(18)20(15)26/h5-8,10-11,18H,3-4,9H2,1-2H3,(H,22,25)
InChIKeyFNNKVAUWHSYSPP-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.02
Rot. Bonds2

About N-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide

N-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 91907386) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID91907386
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC NameN-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)N(C)C2CCCN2C3=O)ccc1Br
InChIInChI=1S/C20H20BrN3O2/c1-12-10-14(6-8-16(12)21)22-19(25)13-5-7-15-17(11-13)23(2)18-4-3-9-24(18)20(15)26/h5-8,10-11,18H,3-4,9H2,1-2H3,(H,22,25)
InChIKeyFNNKVAUWHSYSPP-UHFFFAOYSA-N
XLogP4.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (CID 91907386) is N-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is Cc1cc(NC(=O)c2ccc3c(c2)N(C)C2CCCN2C3=O)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is FNNKVAUWHSYSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-12-10-14(6-8-16(12)21)22-19(25)13-5-7-15-17(11-13)23(2)18-4-3-9-24(18)20(15)26/h5-8,10-11,18H,3-4,9H2,1-2H3,(H,22,25).
What are the key properties of N-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
N-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 414.30 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 91907386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).