1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide

C27H39N3O3 — CID 55328544

IUPAC1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(CNC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)N(C)C)cc1
InChIInChI=1S/C27H39N3O3/c1-29(2)24(21-6-8-22(33-3)9-7-21)17-28-25(31)23-5-4-10-30(23)26(32)27-14-18-11-19(15-27)13-20(12-18)16-27/h6-9,18-20,23-24H,4-5,10-17H2,1-3H3,(H,28,31)
InChIKeyCXDHSVZQHDSJBV-UHFFFAOYSA-N
MW453.63 g/mol
LogP3.62
Rot. Bonds7

About 1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide

1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 55328544) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID55328544
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(CNC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)N(C)C)cc1
InChIInChI=1S/C27H39N3O3/c1-29(2)24(21-6-8-22(33-3)9-7-21)17-28-25(31)23-5-4-10-30(23)26(32)27-14-18-11-19(15-27)13-20(12-18)16-27/h6-9,18-20,23-24H,4-5,10-17H2,1-3H3,(H,28,31)
InChIKeyCXDHSVZQHDSJBV-UHFFFAOYSA-N
XLogP3.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 46450389
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55323353
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]cyclohexanecarboxamide
CID 17447079
1-(adamantane-1-carbonyl)-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503305
1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide
CID 55372770
1-adamantyl-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51856452
1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 112790475
(2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 33106317
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
1-(adamantane-1-carbonyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119508361
1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
CID 55962552
1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 136576835

Frequently Asked Questions

What is the IUPAC name of 1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide (CID 55328544) is 1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide is COc1ccc(C(CNC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)N(C)C)cc1.
What is the InChIKey of 1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is CXDHSVZQHDSJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-29(2)24(21-6-8-22(33-3)9-7-21)17-28-25(31)23-5-4-10-30(23)26(32)27-14-18-11-19(15-27)13-20(12-18)16-27/h6-9,18-20,23-24H,4-5,10-17H2,1-3H3,(H,28,31).
What are the key properties of 1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 453.63 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55328544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).