N-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide

C27H34N2O4 — CID 142737199

IUPACN-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide
SMILESCOc1ccc(OC)c2c1c(=O)cc(C(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1)n2C
InChIInChI=1S/C27H34N2O4/c1-26(2,3)16-12-17(27(4,5)6)14-18(13-16)28-25(31)19-15-20(30)23-21(32-8)10-11-22(33-9)24(23)29(19)7/h10-15H,1-9H3,(H,28,31)
InChIKeyIOHGZFMSGPBWQM-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.40
Rot. Bonds4

About N-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide

N-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide (PubChem CID 142737199) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide
PubChem CID142737199
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC NameN-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide
SMILESCOc1ccc(OC)c2c1c(=O)cc(C(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1)n2C
InChIInChI=1S/C27H34N2O4/c1-26(2,3)16-12-17(27(4,5)6)14-18(13-16)28-25(31)19-15-20(30)23-21(32-8)10-11-22(33-9)24(23)29(19)7/h10-15H,1-9H3,(H,28,31)
InChIKeyIOHGZFMSGPBWQM-UHFFFAOYSA-N
XLogP5.40
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxylate
CID 142737203
3-tert-butyl-N-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 10734263
N-tert-butyl-7-methoxy-1-methylindole-2-carboxamide
CID 110855334
methyl 4,7-dimethoxy-1-methylindole-2-carboxylate
CID 4777665
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 15994045
N-(5-acetamido-2-methoxyphenyl)-5-methoxy-1-methyl-4-oxopyridine-2-carboxamide
CID 51053618
N-(3,4-dimethoxyphenyl)-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068846
N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-methoxybenzamide
CID 2268375
1-N,3-N-bis(4-tert-butylphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 71761515
N-(3-amino-4-methoxyphenyl)-4-tert-butylbenzamide
CID 18524942
methyl 7-methoxy-1,4-dimethylindole-2-carboxylate
CID 132843169
5-methoxy-1-methyl-4-oxo-N-(4-phenoxyphenyl)pyridine-2-carboxamide
CID 51054204

Frequently Asked Questions

What is the IUPAC name of N-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide?
The IUPAC name of N-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide (CID 142737199) is N-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide.
What is the SMILES notation for N-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide?
The canonical SMILES for N-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide is COc1ccc(OC)c2c1c(=O)cc(C(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1)n2C.
What is the InChIKey of N-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide?
The InChIKey is IOHGZFMSGPBWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-26(2,3)16-12-17(27(4,5)6)14-18(13-16)28-25(31)19-15-20(30)23-21(32-8)10-11-22(33-9)24(23)29(19)7/h10-15H,1-9H3,(H,28,31).
What are the key properties of N-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide?
N-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-ditert-butylphenyl)-5,8-dimethoxy-1-methyl-4-oxoquinoline-2-carboxamide is sourced from PubChem (CID 142737199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).