4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile

C19H19N5O2 — CID 139017562

IUPAC4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc(OC)c2ncc(C#N)c(NC3CC(c4ncc[nH]4)C3)c2c1
InChIInChI=1S/C19H19N5O2/c1-25-14-7-15-17(12(9-20)10-23-18(15)16(8-14)26-2)24-13-5-11(6-13)19-21-3-4-22-19/h3-4,7-8,10-11,13H,5-6H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyAVSMDQVETZACJX-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.20
Rot. Bonds5

About 4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile

4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile (PubChem CID 139017562) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile
PubChem CID139017562
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc(OC)c2ncc(C#N)c(NC3CC(c4ncc[nH]4)C3)c2c1
InChIInChI=1S/C19H19N5O2/c1-25-14-7-15-17(12(9-20)10-23-18(15)16(8-14)26-2)24-13-5-11(6-13)19-21-3-4-22-19/h3-4,7-8,10-11,13H,5-6H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyAVSMDQVETZACJX-UHFFFAOYSA-N
XLogP3.20
TPSA95.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile (CID 139017562) is 4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile is COc1cc(OC)c2ncc(C#N)c(NC3CC(c4ncc[nH]4)C3)c2c1.
What is the InChIKey of 4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile?
The InChIKey is AVSMDQVETZACJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-25-14-7-15-17(12(9-20)10-23-18(15)16(8-14)26-2)24-13-5-11(6-13)19-21-3-4-22-19/h3-4,7-8,10-11,13H,5-6H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile?
4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile has a molecular weight of 349.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1H-imidazol-2-yl)cyclobutyl]amino]-6,8-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 139017562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).