N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide

C29H31ClN4O4 — CID 139958355

IUPACN-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide
SMILESCc1onc2c1c(=O)n(C1CCCC(NC(=O)C(c3ccccc3)N3CCOCC3)C1)c1cccc(Cl)c21
InChIInChI=1S/C29H31ClN4O4/c1-18-24-26(32-38-18)25-22(30)11-6-12-23(25)34(29(24)36)21-10-5-9-20(17-21)31-28(35)27(19-7-3-2-4-8-19)33-13-15-37-16-14-33/h2-4,6-8,11-12,20-21,27H,5,9-10,13-17H2,1H3,(H,31,35)
InChIKeyQOSDOIZLDGLBAL-UHFFFAOYSA-N
MW535.04 g/mol
LogP4.78
Rot. Bonds5

About N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide

N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide (PubChem CID 139958355) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 g/mol. Its IUPAC name is N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide
PubChem CID139958355
Molecular FormulaC29H31ClN4O4
Molecular Weight535.04 g/mol
Exact Mass534.20
IUPAC NameN-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide
SMILESCc1onc2c1c(=O)n(C1CCCC(NC(=O)C(c3ccccc3)N3CCOCC3)C1)c1cccc(Cl)c21
InChIInChI=1S/C29H31ClN4O4/c1-18-24-26(32-38-18)25-22(30)11-6-12-23(25)34(29(24)36)21-10-5-9-20(17-21)31-28(35)27(19-7-3-2-4-8-19)33-13-15-37-16-14-33/h2-4,6-8,11-12,20-21,27H,5,9-10,13-17H2,1H3,(H,31,35)
InChIKeyQOSDOIZLDGLBAL-UHFFFAOYSA-N
XLogP4.78
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide?
The IUPAC name of N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide (CID 139958355) is N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide.
What is the SMILES notation for N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide?
The canonical SMILES for N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide is Cc1onc2c1c(=O)n(C1CCCC(NC(=O)C(c3ccccc3)N3CCOCC3)C1)c1cccc(Cl)c21.
What is the InChIKey of N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide?
The InChIKey is QOSDOIZLDGLBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4/c1-18-24-26(32-38-18)25-22(30)11-6-12-23(25)34(29(24)36)21-10-5-9-20(17-21)31-28(35)27(19-7-3-2-4-8-19)33-13-15-37-16-14-33/h2-4,6-8,11-12,20-21,27H,5,9-10,13-17H2,1H3,(H,31,35).
What are the key properties of N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide?
N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide has a molecular weight of 535.04 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-morpholin-4-yl-2-phenylacetamide is sourced from PubChem (CID 139958355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).