1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide

C26H36N2O4 — CID 112790475

IUPAC1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(CN(C)C(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C26H36N2O4/c1-27(16-20-6-7-21(31-2)12-23(20)32-3)24(29)22-5-4-8-28(22)25(30)26-13-17-9-18(14-26)11-19(10-17)15-26/h6-7,12,17-19,22H,4-5,8-11,13-16H2,1-3H3
InChIKeyIIAQOINXDSXSMT-UHFFFAOYSA-N
MW440.58 g/mol
LogP3.87
Rot. Bonds6

About 1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide

1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 112790475) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID112790475
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(CN(C)C(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C26H36N2O4/c1-27(16-20-6-7-21(31-2)12-23(20)32-3)24(29)22-5-4-8-28(22)25(30)26-13-17-9-18(14-26)11-19(10-17)15-26/h6-7,12,17-19,22H,4-5,8-11,13-16H2,1-3H3
InChIKeyIIAQOINXDSXSMT-UHFFFAOYSA-N
XLogP3.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(adamantane-1-carbonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 55343704
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51143645
1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 55328544
1-adamantyl-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51856452
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
3-benzoyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3-thiazolidine-4-carboxamide
CID 55511939
[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55481645
(3R)-N-[(2,4-dimethoxyphenyl)methyl]-N,1-dimethyl-5-oxopyrrolidine-3-carboxamide
CID 94090987
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 43053277
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55323353
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
1-(adamantane-1-carbonyl)-N-cycloheptyl-N-methylpyrrolidine-2-carboxamide
CID 55469391

Frequently Asked Questions

What is the IUPAC name of 1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide (CID 112790475) is 1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide is COc1ccc(CN(C)C(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1.
What is the InChIKey of 1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is IIAQOINXDSXSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-27(16-20-6-7-21(31-2)12-23(20)32-3)24(29)22-5-4-8-28(22)25(30)26-13-17-9-18(14-26)11-19(10-17)15-26/h6-7,12,17-19,22H,4-5,8-11,13-16H2,1-3H3.
What are the key properties of 1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 440.58 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 112790475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).