[3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

C25H35N3O3 — CID 7206005

IUPAC[3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCc1cccc(Cn2c(C)c(N3CCOCC3)c(C)c2C(=O)N2C[C@@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C25H35N3O3/c1-17-7-6-8-22(13-17)16-28-21(5)23(26-9-11-30-12-10-26)20(4)24(28)25(29)27-14-18(2)31-19(3)15-27/h6-8,13,18-19H,9-12,14-16H2,1-5H3/t18-,19+
InChIKeyPJZJAFNQIMVZJX-KDURUIRLSA-N
MW425.57 g/mol
LogP3.55
Rot. Bonds4

About [3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

[3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 7206005) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is [3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID7206005
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name[3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCc1cccc(Cn2c(C)c(N3CCOCC3)c(C)c2C(=O)N2C[C@@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C25H35N3O3/c1-17-7-6-8-22(13-17)16-28-21(5)23(26-9-11-30-12-10-26)20(4)24(28)25(29)27-14-18(2)31-19(3)15-27/h6-8,13,18-19H,9-12,14-16H2,1-5H3/t18-,19+
InChIKeyPJZJAFNQIMVZJX-KDURUIRLSA-N
XLogP3.55
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 7202269
[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone
CID 42789748
ethyl 1-[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperidine-3-carboxylate
CID 42789754
[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
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110398802
1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-yl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 42792459
N-(1-benzylpiperidin-4-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carboxamide
CID 42789728
2,6-dimethyl-N-[(3-methylphenyl)methyl]morpholine-4-carboxamide
CID 108898086
1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 42789760
[4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 46134297
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 167833927

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 7206005) is [3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is Cc1cccc(Cn2c(C)c(N3CCOCC3)c(C)c2C(=O)N2C[C@@H](C)O[C@@H](C)C2)c1.
What is the InChIKey of [3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is PJZJAFNQIMVZJX-KDURUIRLSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-17-7-6-8-22(13-17)16-28-21(5)23(26-9-11-30-12-10-26)20(4)24(28)25(29)27-14-18(2)31-19(3)15-27/h6-8,13,18-19H,9-12,14-16H2,1-5H3/t18-,19+.
What are the key properties of [3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
[3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 425.57 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 7206005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).