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

C22H28N4O4 — CID 18447897

IUPAC(7aS)-2-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(C3(CN4CCOCC4)CCC3)cc1)C2=O
InChIInChI=1S/C22H28N4O4/c23-18(27)22-9-2-10-25(22)20(29)26(19(22)28)17-5-3-16(4-6-17)21(7-1-8-21)15-24-11-13-30-14-12-24/h3-6H,1-2,7-15H2,(H2,23,27)/t22-/m0/s1
InChIKeyXYLJHFZOTLYCAK-QFIPXVFZSA-N
MW412.49 g/mol
LogP1.23
Rot. Bonds5

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

(7aS)-2-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 18447897) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (7aS)-2-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide.

Molecular Properties

Compound Name(7aS)-2-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
PubChem CID18447897
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(7aS)-2-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(C3(CN4CCOCC4)CCC3)cc1)C2=O
InChIInChI=1S/C22H28N4O4/c23-18(27)22-9-2-10-25(22)20(29)26(19(22)28)17-5-3-16(4-6-17)21(7-1-8-21)15-24-11-13-30-14-12-24/h3-6H,1-2,7-15H2,(H2,23,27)/t22-/m0/s1
InChIKeyXYLJHFZOTLYCAK-QFIPXVFZSA-N
XLogP1.23
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.23
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
(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
(7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447875
tert-butyl N-[1-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-2-oxopiperidin-3-yl]carbamate
CID 150972693
(7aR)-3-oxo-2-[4-[1-(2-pyrrolidin-1-ylethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 173179672
(7aR)-2-[4-[1-(methoxymethyl)cyclobutyl]phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 173179608
3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]oxane-2-carboxamide
CID 173179790
N-[1-[[1-(4-methylphenyl)cyclopentyl]methyl]piperidin-4-yl]oxane-4-carboxamide
CID 92557507
4-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]oxane-2-carboxamide
CID 173179783
4-[(4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane
CID 63154710
4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]morpholine
CID 11545550
N-(2-aminocyclohexyl)-4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzamide
CID 69440556

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The IUPAC name of (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) is (7aS)-2-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide.
What is the SMILES notation for (7aS)-2-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The canonical SMILES for (7aS)-2-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide is NC(=O)[C@]12CCCN1C(=O)N(c1ccc(C3(CN4CCOCC4)CCC3)cc1)C2=O.
What is the InChIKey of (7aS)-2-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The InChIKey is XYLJHFZOTLYCAK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N4O4/c23-18(27)22-9-2-10-25(22)20(29)26(19(22)28)17-5-3-16(4-6-17)21(7-1-8-21)15-24-11-13-30-14-12-24/h3-6H,1-2,7-15H2,(H2,23,27)/t22-/m0/s1.
What are the key properties of (7aS)-2-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
(7aS)-2-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 18447897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).