4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile

C23H21ClN4O3 — CID 22348066

IUPAC4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile
SMILESN#Cc1c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C23H21ClN4O3/c24-15-2-3-19-17(10-15)22(18(11-25)23(29)27-19)26-16-5-7-28(8-6-16)12-14-1-4-20-21(9-14)31-13-30-20/h1-4,9-10,16H,5-8,12-13H2,(H2,26,27,29)
InChIKeyVWGMHCJKUIOSFN-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.86
Rot. Bonds4

About 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile (PubChem CID 22348066) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile
PubChem CID22348066
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile
SMILESN#Cc1c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C23H21ClN4O3/c24-15-2-3-19-17(10-15)22(18(11-25)23(29)27-19)26-16-5-7-28(8-6-16)12-14-1-4-20-21(9-14)31-13-30-20/h1-4,9-10,16H,5-8,12-13H2,(H2,26,27,29)
InChIKeyVWGMHCJKUIOSFN-UHFFFAOYSA-N
XLogP3.86
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile (CID 22348066) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile is N#Cc1c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile?
The InChIKey is VWGMHCJKUIOSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c24-15-2-3-19-17(10-15)22(18(11-25)23(29)27-19)26-16-5-7-28(8-6-16)12-14-1-4-20-21(9-14)31-13-30-20/h1-4,9-10,16H,5-8,12-13H2,(H2,26,27,29).
What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile?
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile has a molecular weight of 436.90 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-2-oxo-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 22348066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).