[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone

C23H31N3O4 — CID 42789748

IUPAC[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone
SMILESCOc1cccc(Cn2c(C)c(N3CCOCC3)c(C)c2C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H31N3O4/c1-17-21(24-7-11-29-12-8-24)18(2)26(16-19-5-4-6-20(15-19)28-3)22(17)23(27)25-9-13-30-14-10-25/h4-6,15H,7-14,16H2,1-3H3
InChIKeyVSJAFMQRYITOKX-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.47
Rot. Bonds5

About [1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone

[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone (PubChem CID 42789748) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is [1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone
PubChem CID42789748
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone
SMILESCOc1cccc(Cn2c(C)c(N3CCOCC3)c(C)c2C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H31N3O4/c1-17-21(24-7-11-29-12-8-24)18(2)26(16-19-5-4-6-20(15-19)28-3)22(17)23(27)25-9-13-30-14-10-25/h4-6,15H,7-14,16H2,1-3H3
InChIKeyVSJAFMQRYITOKX-UHFFFAOYSA-N
XLogP2.47
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperidine-3-carboxylate
CID 42789754
1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 42789760
[3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7206005
[3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3499353
ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
CID 42789733
[1-[(3-methoxyphenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindol-2-yl]-pyrrolidin-1-ylmethanone
CID 42789667
ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
CID 42789701
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-morpholin-4-ylmethanone
CID 67141243
1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-yl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 42792459
[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-morpholin-4-ylmethanone
CID 97482761
3,5-dimethyl-4-morpholin-4-yl-N-(pyridin-4-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 42789806
N-(3,4-dimethoxyphenyl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carboxamide
CID 42810341

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone (CID 42789748) is [1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone is COc1cccc(Cn2c(C)c(N3CCOCC3)c(C)c2C(=O)N2CCOCC2)c1.
What is the InChIKey of [1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone?
The InChIKey is VSJAFMQRYITOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-17-21(24-7-11-29-12-8-24)18(2)26(16-19-5-4-6-20(15-19)28-3)22(17)23(27)25-9-13-30-14-10-25/h4-6,15H,7-14,16H2,1-3H3.
What are the key properties of [1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone?
[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone has a molecular weight of 413.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 42789748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).