6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile

C23H26ClN5O3 — CID 71154911

IUPAC6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile
SMILESCN(C)CCn1c(=O)c(C#N)c(N2CCN(C(=O)C3=CCCO3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C23H26ClN5O3/c1-26(2)7-12-29-19-6-5-16(24)14-17(19)21(18(15-25)22(29)30)27-8-10-28(11-9-27)23(31)20-4-3-13-32-20/h4-6,14H,3,7-13H2,1-2H3
InChIKeyUUNWXDWNPKCGLS-UHFFFAOYSA-N
MW455.95 g/mol
LogP2.04
Rot. Bonds5

About 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile

6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile (PubChem CID 71154911) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile
PubChem CID71154911
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile
SMILESCN(C)CCn1c(=O)c(C#N)c(N2CCN(C(=O)C3=CCCO3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C23H26ClN5O3/c1-26(2)7-12-29-19-6-5-16(24)14-17(19)21(18(15-25)22(29)30)27-8-10-28(11-9-27)23(31)20-4-3-13-32-20/h4-6,14H,3,7-13H2,1-2H3
InChIKeyUUNWXDWNPKCGLS-UHFFFAOYSA-N
XLogP2.04
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile (CID 71154911) is 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile is CN(C)CCn1c(=O)c(C#N)c(N2CCN(C(=O)C3=CCCO3)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile?
The InChIKey is UUNWXDWNPKCGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-26(2)7-12-29-19-6-5-16(24)14-17(19)21(18(15-25)22(29)30)27-8-10-28(11-9-27)23(31)20-4-3-13-32-20/h4-6,14H,3,7-13H2,1-2H3.
What are the key properties of 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile?
6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile has a molecular weight of 455.95 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 71154911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).