N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide

C26H34N4O3 — CID 41234158

IUPACN'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
SMILESCOc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCC1
InChIInChI=1S/C26H34N4O3/c1-18-8-11-24(33-3)21(15-18)28-26(32)25(31)27-17-23(30-13-4-5-14-30)20-9-10-22-19(16-20)7-6-12-29(22)2/h8-11,15-16,23H,4-7,12-14,17H2,1-3H3,(H,27,31)(H,28,32)/t23-/m1/s1
InChIKeyVHEHCGLMPQRKCE-HSZRJFAPSA-N
MW450.58 g/mol
LogP3.28
Rot. Bonds6

About N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide

N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide (PubChem CID 41234158) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
PubChem CID41234158
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
SMILESCOc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCC1
InChIInChI=1S/C26H34N4O3/c1-18-8-11-24(33-3)21(15-18)28-26(32)25(31)27-17-23(30-13-4-5-14-30)20-9-10-22-19(16-20)7-6-12-29(22)2/h8-11,15-16,23H,4-7,12-14,17H2,1-3H3,(H,27,31)(H,28,32)/t23-/m1/s1
InChIKeyVHEHCGLMPQRKCE-HSZRJFAPSA-N
XLogP3.28
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(2-methoxyphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40955890
N'-(2,4-dimethoxyphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948022
N'-(2-methoxyphenyl)-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]oxamide
CID 16802045
N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7384922
N'-(3,5-dimethylphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949093
N'-(3-chloro-2-methylphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949366
N'-(2-methoxy-5-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932352
N'-(3-methoxyphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949298
N'-(3-methoxyphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949294
N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949352
N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 40955992
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40955936

Frequently Asked Questions

What is the IUPAC name of N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
The IUPAC name of N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide (CID 41234158) is N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide.
What is the SMILES notation for N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
The canonical SMILES for N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide is COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCC1.
What is the InChIKey of N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
The InChIKey is VHEHCGLMPQRKCE-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-18-8-11-24(33-3)21(15-18)28-26(32)25(31)27-17-23(30-13-4-5-14-30)20-9-10-22-19(16-20)7-6-12-29(22)2/h8-11,15-16,23H,4-7,12-14,17H2,1-3H3,(H,27,31)(H,28,32)/t23-/m1/s1.
What are the key properties of N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide has a molecular weight of 450.58 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide is sourced from PubChem (CID 41234158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).