N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide

C26H36N2O3 — CID 55898161

IUPACN-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide
SMILESCOc1cccc(CC2CCCN2C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H36N2O3/c1-31-23-6-2-4-18(14-23)13-22-5-3-9-28(22)24(29)7-8-27-25(30)26-15-19-10-20(16-26)12-21(11-19)17-26/h2,4,6,14,19-22H,3,5,7-13,15-17H2,1H3,(H,27,30)
InChIKeyGTVZGTGRZWCLSH-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.95
Rot. Bonds7

About N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 55898161) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID55898161
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC NameN-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide
SMILESCOc1cccc(CC2CCCN2C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H36N2O3/c1-31-23-6-2-4-18(14-23)13-22-5-3-9-28(22)24(29)7-8-27-25(30)26-15-19-10-20(16-26)12-21(11-19)17-26/h2,4,6,14,19-22H,3,5,7-13,15-17H2,1H3,(H,27,30)
InChIKeyGTVZGTGRZWCLSH-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[2-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 55955388
N-[2-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4-phenylbenzamide
CID 55956031
1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 86768111
N-[[4-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]adamantane-1-carboxamide
CID 55805138
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478
(2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
CID 97000744
N-[3-acetamido-5-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 55955262
(4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55897514
2-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484743
(2R)-N-(3-acetylphenyl)-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 96998424
2-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-1H-pyridin-4-one
CID 136562658
2-[1-[2-(3-methoxyphenyl)acetyl]piperidin-2-yl]acetic acid
CID 61009136

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide (CID 55898161) is N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide is COc1cccc(CC2CCCN2C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is GTVZGTGRZWCLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-31-23-6-2-4-18(14-23)13-22-5-3-9-28(22)24(29)7-8-27-25(30)26-15-19-10-20(16-26)12-21(11-19)17-26/h2,4,6,14,19-22H,3,5,7-13,15-17H2,1H3,(H,27,30).
What are the key properties of N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 55898161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).