(7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide

C17H18N4O5 — CID 18447875

IUPAC(7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(N3CCOCC3=O)cc1)C2=O
InChIInChI=1S/C17H18N4O5/c18-14(23)17-6-1-7-20(17)16(25)21(15(17)24)12-4-2-11(3-5-12)19-8-9-26-10-13(19)22/h2-5H,1,6-10H2,(H2,18,23)/t17-/m0/s1
InChIKeyUNCWAAYFQBMUML-KRWDZBQOSA-N
MW358.35 g/mol
LogP-0.16
Rot. Bonds3

About (7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide

(7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 18447875) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is (7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide.

Molecular Properties

Compound Name(7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
PubChem CID18447875
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name(7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(N3CCOCC3=O)cc1)C2=O
InChIInChI=1S/C17H18N4O5/c18-14(23)17-6-1-7-20(17)16(25)21(15(17)24)12-4-2-11(3-5-12)19-8-9-26-10-13(19)22/h2-5H,1,6-10H2,(H2,18,23)/t17-/m0/s1
InChIKeyUNCWAAYFQBMUML-KRWDZBQOSA-N
XLogP-0.16
TPSA113.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(7aS)-2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447899
(7aS)-2-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447897
(8aS)-2-[4-[1-(2-morpholin-4-ylethyl)cyclobutyl]phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide
CID 173179606
1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 90825183
5-(3-oxomorpholin-4-yl)benzene-1,3-dicarboxamide
CID 165482135
4-[4-(hydroxymethylamino)phenyl]morpholin-3-one
CID 70327805
4-[4-(propan-2-ylamino)phenyl]morpholin-3-one
CID 70327069
4-(3-amino-4-chlorophenyl)morpholin-3-one
CID 82512872
7,16-diphenyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-6,17-dione
CID 12887277
4-(4-ethynylphenyl)morpholin-3-one
CID 119094616
4-(3-acetyl-4-aminophenyl)morpholin-3-one
CID 53417687
(2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648030

Frequently Asked Questions

What is the IUPAC name of (7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The IUPAC name of (7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide (CID 18447875) is (7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide.
What is the SMILES notation for (7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The canonical SMILES for (7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide is NC(=O)[C@]12CCCN1C(=O)N(c1ccc(N3CCOCC3=O)cc1)C2=O.
What is the InChIKey of (7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The InChIKey is UNCWAAYFQBMUML-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18N4O5/c18-14(23)17-6-1-7-20(17)16(25)21(15(17)24)12-4-2-11(3-5-12)19-8-9-26-10-13(19)22/h2-5H,1,6-10H2,(H2,18,23)/t17-/m0/s1.
What are the key properties of (7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
(7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 358.35 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 18447875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).