N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide

C26H36N2O3 — CID 18097569

IUPACN-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide
SMILESCOc1ccc(C2CCCN2C(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H36N2O3/c1-31-22-8-6-21(7-9-22)23-4-3-11-28(23)24(29)5-2-10-27-25(30)26-15-18-12-19(16-26)14-20(13-18)17-26/h6-9,18-20,23H,2-5,10-17H2,1H3,(H,27,30)
InChIKeyDQVDQRCDLWVRRH-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.47
Rot. Bonds7

About N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide

N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide (PubChem CID 18097569) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide
PubChem CID18097569
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC NameN-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide
SMILESCOc1ccc(C2CCCN2C(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H36N2O3/c1-31-22-8-6-21(7-9-22)23-4-3-11-28(23)24(29)5-2-10-27-25(30)26-15-18-12-19(16-26)14-20(13-18)17-26/h6-9,18-20,23H,2-5,10-17H2,1H3,(H,27,30)
InChIKeyDQVDQRCDLWVRRH-UHFFFAOYSA-N
XLogP4.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-adamantyl-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51856452
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one
CID 60936893
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
CID 166174195
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 55898161
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 98785615
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 98785613
N-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 55924693
tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate
CID 51257063
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide (CID 18097569) is N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide is COc1ccc(C2CCCN2C(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide?
The InChIKey is DQVDQRCDLWVRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-31-22-8-6-21(7-9-22)23-4-3-11-28(23)24(29)5-2-10-27-25(30)26-15-18-12-19(16-26)14-20(13-18)17-26/h6-9,18-20,23H,2-5,10-17H2,1H3,(H,27,30).
What are the key properties of N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide?
N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide is sourced from PubChem (CID 18097569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).