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

C30H34ClN3O3 — CID 139958270

IUPACN-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide
SMILESCc1onc2c1c(=O)n(C1CCCC(CCN(C(=O)C(C)(C)C)c3ccccc3)C1)c1cccc(Cl)c21
InChIInChI=1S/C30H34ClN3O3/c1-19-25-27(32-37-19)26-23(31)14-9-15-24(26)34(28(25)35)22-13-8-10-20(18-22)16-17-33(29(36)30(2,3)4)21-11-6-5-7-12-21/h5-7,9,11-12,14-15,20,22H,8,10,13,16-18H2,1-4H3
InChIKeyHPFAPMREFJSNBF-UHFFFAOYSA-N
MW520.07 g/mol
LogP7.31
Rot. Bonds5

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

N-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide (PubChem CID 139958270) has the molecular formula C30H34ClN3O3 and a molecular weight of 520.07 g/mol. Its IUPAC name is N-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide
PubChem CID139958270
Molecular FormulaC30H34ClN3O3
Molecular Weight520.07 g/mol
Exact Mass519.23
IUPAC NameN-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide
SMILESCc1onc2c1c(=O)n(C1CCCC(CCN(C(=O)C(C)(C)C)c3ccccc3)C1)c1cccc(Cl)c21
InChIInChI=1S/C30H34ClN3O3/c1-19-25-27(32-37-19)26-23(31)14-9-15-24(26)34(28(25)35)22-13-8-10-20(18-22)16-17-33(29(36)30(2,3)4)21-11-6-5-7-12-21/h5-7,9,11-12,14-15,20,22H,8,10,13,16-18H2,1-4H3
InChIKeyHPFAPMREFJSNBF-UHFFFAOYSA-N
XLogP7.31
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.07
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide?
The IUPAC name of N-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide (CID 139958270) is N-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide.
What is the SMILES notation for N-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide?
The canonical SMILES for N-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide is Cc1onc2c1c(=O)n(C1CCCC(CCN(C(=O)C(C)(C)C)c3ccccc3)C1)c1cccc(Cl)c21.
What is the InChIKey of N-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide?
The InChIKey is HPFAPMREFJSNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O3/c1-19-25-27(32-37-19)26-23(31)14-9-15-24(26)34(28(25)35)22-13-8-10-20(18-22)16-17-33(29(36)30(2,3)4)21-11-6-5-7-12-21/h5-7,9,11-12,14-15,20,22H,8,10,13,16-18H2,1-4H3.
What are the key properties of N-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide?
N-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide has a molecular weight of 520.07 g/mol, XLogP of 7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide is sourced from PubChem (CID 139958270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).