(3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C18H30N4O3 — CID 50953651

IUPAC(3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(C1CC1)N1C[C@H]2CNC[C@@]2(C(=O)NCCCN2CCOCC2)C1
InChIInChI=1S/C18H30N4O3/c23-16(14-2-3-14)22-11-15-10-19-12-18(15,13-22)17(24)20-4-1-5-21-6-8-25-9-7-21/h14-15,19H,1-13H2,(H,20,24)/t15-,18-/m1/s1
InChIKeyAGTYCJRXCBRCEW-CRAIPNDOSA-N
MW350.46 g/mol
LogP-0.72
Rot. Bonds6

About (3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 50953651) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID50953651
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name(3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(C1CC1)N1C[C@H]2CNC[C@@]2(C(=O)NCCCN2CCOCC2)C1
InChIInChI=1S/C18H30N4O3/c23-16(14-2-3-14)22-11-15-10-19-12-18(15,13-22)17(24)20-4-1-5-21-6-8-25-9-7-21/h14-15,19H,1-13H2,(H,20,24)/t15-,18-/m1/s1
InChIKeyAGTYCJRXCBRCEW-CRAIPNDOSA-N
XLogP-0.72
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 50953651) is (3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is O=C(C1CC1)N1C[C@H]2CNC[C@@]2(C(=O)NCCCN2CCOCC2)C1.
What is the InChIKey of (3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is AGTYCJRXCBRCEW-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H30N4O3/c23-16(14-2-3-14)22-11-15-10-19-12-18(15,13-22)17(24)20-4-1-5-21-6-8-25-9-7-21/h14-15,19H,1-13H2,(H,20,24)/t15-,18-/m1/s1.
What are the key properties of (3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 350.46 g/mol, XLogP of -0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(cyclopropanecarbonyl)-N-(3-morpholin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 50953651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).