4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile

C17H20N4 — CID 157260219

IUPAC4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile
SMILESCc1cc2ncc(C#N)c(N3CCCNCC3)c2cc1C
InChIInChI=1S/C17H20N4/c1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-6-3-4-19-5-7-21/h8-9,11,19H,3-7H2,1-2H3
InChIKeySIZXVOXRFAVCLE-UHFFFAOYSA-N
MW280.38 g/mol
LogP2.52
Rot. Bonds1

About 4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile

4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile (PubChem CID 157260219) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile
PubChem CID157260219
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile
SMILESCc1cc2ncc(C#N)c(N3CCCNCC3)c2cc1C
InChIInChI=1S/C17H20N4/c1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-6-3-4-19-5-7-21/h8-9,11,19H,3-7H2,1-2H3
InChIKeySIZXVOXRFAVCLE-UHFFFAOYSA-N
XLogP2.52
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile?
The IUPAC name of 4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile (CID 157260219) is 4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile is Cc1cc2ncc(C#N)c(N3CCCNCC3)c2cc1C.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile?
The InChIKey is SIZXVOXRFAVCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-6-3-4-19-5-7-21/h8-9,11,19H,3-7H2,1-2H3.
What are the key properties of 4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile?
4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile has a molecular weight of 280.38 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile is sourced from PubChem (CID 157260219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).