2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea

C29H33N7O4 — CID 158068870

IUPAC2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea
SMILESCOc1cncc(-c2cccc(C3(C)N=C(N)N(CC4CC(=O)N(Cc5ccccc5)C4)C3=O)c2)c1.NC(N)=O
InChIInChI=1S/C28H29N5O3.CH4N2O/c1-28(23-10-6-9-21(12-23)22-13-24(36-2)15-30-14-22)26(35)33(27(29)31-28)18-20-11-25(34)32(17-20)16-19-7-4-3-5-8-19;2-1(3)4/h3-10,12-15,20H,11,16-18H2,1-2H3,(H2,29,31);(H4,2,3,4)
InChIKeyFLOPPQQDDMMTRV-UHFFFAOYSA-N
MW543.63 g/mol
LogP2.20
Rot. Bonds7

About 2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea

2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea (PubChem CID 158068870) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea.

Molecular Properties

Compound Name2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea
PubChem CID158068870
Molecular FormulaC29H33N7O4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Name2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea
SMILESCOc1cncc(-c2cccc(C3(C)N=C(N)N(CC4CC(=O)N(Cc5ccccc5)C4)C3=O)c2)c1.NC(N)=O
InChIInChI=1S/C28H29N5O3.CH4N2O/c1-28(23-10-6-9-21(12-23)22-13-24(36-2)15-30-14-22)26(35)33(27(29)31-28)18-20-11-25(34)32(17-20)16-19-7-4-3-5-8-19;2-1(3)4/h3-10,12-15,20H,11,16-18H2,1-2H3,(H2,29,31);(H4,2,3,4)
InChIKeyFLOPPQQDDMMTRV-UHFFFAOYSA-N
XLogP2.20
TPSA170.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one
CID 89247921
(5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one
CID 70128104
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one
CID 59262451
2-amino-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one
CID 89247646
1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-2,3-dione
CID 167996807
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one
CID 59387327
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-benzyl-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-hydroxypropyl)imidazol-4-one
CID 161432350
2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
CID 59388372
3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide
CID 59386902
2-amino-5-[3-(3-aminophenyl)phenyl]-3-(2,2-difluoro-2-hydroxyethyl)-5-methylimidazol-4-one
CID 89028781
2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one
CID 59262565
1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-[(4-methoxyphenyl)methyl]pyrazine-2,3-dione
CID 154884210

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea?
The IUPAC name of 2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea (CID 158068870) is 2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea.
What is the SMILES notation for 2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea?
The canonical SMILES for 2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea is COc1cncc(-c2cccc(C3(C)N=C(N)N(CC4CC(=O)N(Cc5ccccc5)C4)C3=O)c2)c1.NC(N)=O.
What is the InChIKey of 2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea?
The InChIKey is FLOPPQQDDMMTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3.CH4N2O/c1-28(23-10-6-9-21(12-23)22-13-24(36-2)15-30-14-22)26(35)33(27(29)31-28)18-20-11-25(34)32(17-20)16-19-7-4-3-5-8-19;2-1(3)4/h3-10,12-15,20H,11,16-18H2,1-2H3,(H2,29,31);(H4,2,3,4).
What are the key properties of 2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea?
2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea has a molecular weight of 543.63 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea is sourced from PubChem (CID 158068870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).