N-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide

C23H29N3O5S — CID 90599777

IUPACN-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
SMILESCCC(CNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2)(OC)c1ccccc1
InChIInChI=1S/C23H29N3O5S/c1-4-23(31-2,18-10-6-5-7-11-18)16-24-21(27)22(28)25-19-13-12-17-9-8-14-26(20(17)15-19)32(3,29)30/h5-7,10-13,15H,4,8-9,14,16H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyNVOWWSVRKHNXMC-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.41
Rot. Bonds7

About N-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide

N-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide (PubChem CID 90599777) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide.

Molecular Properties

Compound NameN-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
PubChem CID90599777
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
SMILESCCC(CNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2)(OC)c1ccccc1
InChIInChI=1S/C23H29N3O5S/c1-4-23(31-2,18-10-6-5-7-11-18)16-24-21(27)22(28)25-19-13-12-17-9-8-14-26(20(17)15-19)32(3,29)30/h5-7,10-13,15H,4,8-9,14,16H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyNVOWWSVRKHNXMC-UHFFFAOYSA-N
XLogP2.41
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 7688082
N-(3-hydroxypropyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 7688066
N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 121085929
N-[2-(2-chlorophenyl)-2-methoxyethyl]-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 90624004
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 90605271
N-benzyl-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)oxamide
CID 7658096
N-(2-methoxy-2-thiophen-3-ylethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 71804798
N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7688075
2-cyclopropyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)propanamide
CID 110622787
1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)urea
CID 30372783
N'-(2-methylphenyl)-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 16823353
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)furan-2-carboxamide
CID 7517878

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
The IUPAC name of N-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide (CID 90599777) is N-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide.
What is the SMILES notation for N-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
The canonical SMILES for N-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide is CCC(CNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2)(OC)c1ccccc1.
What is the InChIKey of N-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
The InChIKey is NVOWWSVRKHNXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-4-23(31-2,18-10-6-5-7-11-18)16-24-21(27)22(28)25-19-13-12-17-9-8-14-26(20(17)15-19)32(3,29)30/h5-7,10-13,15H,4,8-9,14,16H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
N-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide has a molecular weight of 459.57 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide is sourced from PubChem (CID 90599777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).