N-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide

C25H23N5O3 — CID 139958180

IUPACN-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide
SMILESCc1onc2c1c(=O)n(C1CCCC(CNC(=O)c3cccnc3)C1)c1cccc(C#N)c21
InChIInChI=1S/C25H23N5O3/c1-15-21-23(29-33-15)22-17(12-26)6-3-9-20(22)30(25(21)32)19-8-2-5-16(11-19)13-28-24(31)18-7-4-10-27-14-18/h3-4,6-7,9-10,14,16,19H,2,5,8,11,13H2,1H3,(H,28,31)
InChIKeyXTLSSQVOSJAJGT-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.88
Rot. Bonds4

About N-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide

N-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide (PubChem CID 139958180) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide
PubChem CID139958180
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC NameN-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide
SMILESCc1onc2c1c(=O)n(C1CCCC(CNC(=O)c3cccnc3)C1)c1cccc(C#N)c21
InChIInChI=1S/C25H23N5O3/c1-15-21-23(29-33-15)22-17(12-26)6-3-9-20(22)30(25(21)32)19-8-2-5-16(11-19)13-28-24(31)18-7-4-10-27-14-18/h3-4,6-7,9-10,14,16,19H,2,5,8,11,13H2,1H3,(H,28,31)
InChIKeyXTLSSQVOSJAJGT-UHFFFAOYSA-N
XLogP3.88
TPSA113.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide (CID 139958180) is N-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide is Cc1onc2c1c(=O)n(C1CCCC(CNC(=O)c3cccnc3)C1)c1cccc(C#N)c21.
What is the InChIKey of N-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide?
The InChIKey is XTLSSQVOSJAJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-15-21-23(29-33-15)22-17(12-26)6-3-9-20(22)30(25(21)32)19-8-2-5-16(11-19)13-28-24(31)18-7-4-10-27-14-18/h3-4,6-7,9-10,14,16,19H,2,5,8,11,13H2,1H3,(H,28,31).
What are the key properties of N-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide?
N-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(9-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 139958180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).