[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate

C23H27N3O7 — CID 20653291

IUPAC[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate
SMILESCOc1cc(C(=O)C(=O)N2CCCC2COC(=O)NCc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C23H27N3O7/c1-30-18-10-16(11-19(31-2)21(18)32-3)20(27)22(28)26-9-5-7-17(26)14-33-23(29)25-13-15-6-4-8-24-12-15/h4,6,8,10-12,17H,5,7,9,13-14H2,1-3H3,(H,25,29)
InChIKeyVFIXRTAADNBZPN-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.21
Rot. Bonds9

About [1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate

[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate (PubChem CID 20653291) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is [1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate
PubChem CID20653291
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate
SMILESCOc1cc(C(=O)C(=O)N2CCCC2COC(=O)NCc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C23H27N3O7/c1-30-18-10-16(11-19(31-2)21(18)32-3)20(27)22(28)26-9-5-7-17(26)14-33-23(29)25-13-15-6-4-8-24-12-15/h4,6,8,10-12,17H,5,7,9,13-14H2,1-3H3,(H,25,29)
InChIKeyVFIXRTAADNBZPN-UHFFFAOYSA-N
XLogP2.21
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(pyridin-3-ylmethyl)-2-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]acetamide
CID 46295099
[(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 59954922
3,4,5-trimethoxy-N-[2-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 4543569
1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 21027734
methyl 1-(2-oxo-2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 101432816
3,4,5-trimethoxy-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 2803194
1-(3,4-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46412193
3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 20707822
3,4,5-trimethoxy-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]benzamide
CID 55708070
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124696407
(3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 21027758
N-[(3,4-dimethoxyphenyl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947614

Frequently Asked Questions

What is the IUPAC name of [1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of [1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate (CID 20653291) is [1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for [1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for [1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate is COc1cc(C(=O)C(=O)N2CCCC2COC(=O)NCc2cccnc2)cc(OC)c1OC.
What is the InChIKey of [1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is VFIXRTAADNBZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-30-18-10-16(11-19(31-2)21(18)32-3)20(27)22(28)26-9-5-7-17(26)14-33-23(29)25-13-15-6-4-8-24-12-15/h4,6,8,10-12,17H,5,7,9,13-14H2,1-3H3,(H,25,29).
What are the key properties of [1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate?
[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 457.48 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 20653291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).