4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide

C18H16BrN3O3 — CID 5328879

IUPAC4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide
SMILESCOc1cc2ncc(C(N)=O)c(Nc3cccc(Br)c3)c2cc1OC
InChIInChI=1S/C18H16BrN3O3/c1-24-15-7-12-14(8-16(15)25-2)21-9-13(18(20)23)17(12)22-11-5-3-4-10(19)6-11/h3-9H,1-2H3,(H2,20,23)(H,21,22)
InChIKeySMPOMXVCIHTEMB-UHFFFAOYSA-N
MW402.25 g/mol
LogP3.86
Rot. Bonds5

About 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide

4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide (PubChem CID 5328879) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide
PubChem CID5328879
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide
SMILESCOc1cc2ncc(C(N)=O)c(Nc3cccc(Br)c3)c2cc1OC
InChIInChI=1S/C18H16BrN3O3/c1-24-15-7-12-14(8-16(15)25-2)21-9-13(18(20)23)17(12)22-11-5-3-4-10(19)6-11/h3-9H,1-2H3,(H2,20,23)(H,21,22)
InChIKeySMPOMXVCIHTEMB-UHFFFAOYSA-N
XLogP3.86
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide?
The IUPAC name of 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide (CID 5328879) is 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide?
The canonical SMILES for 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide is COc1cc2ncc(C(N)=O)c(Nc3cccc(Br)c3)c2cc1OC.
What is the InChIKey of 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide?
The InChIKey is SMPOMXVCIHTEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-24-15-7-12-14(8-16(15)25-2)21-9-13(18(20)23)17(12)22-11-5-3-4-10(19)6-11/h3-9H,1-2H3,(H2,20,23)(H,21,22).
What are the key properties of 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide?
4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide has a molecular weight of 402.25 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide is sourced from PubChem (CID 5328879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).