N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide

C30H34N4O3 — CID 59558131

IUPACN-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
SMILESO=C(Nc1ccc(N2CC[C@@H]3CN(Cc4cc[n+]([O-])cc4)C[C@@H]32)cc1)c1ccc(COC2CCC2)cc1
InChIInChI=1S/C30H34N4O3/c35-30(24-6-4-23(5-7-24)21-37-28-2-1-3-28)31-26-8-10-27(11-9-26)34-17-14-25-19-32(20-29(25)34)18-22-12-15-33(36)16-13-22/h4-13,15-16,25,28-29H,1-3,14,17-21H2,(H,31,35)/t25-,29+/m1/s1
InChIKeyPEYUXKJQGWIJBQ-IRPSRAIASA-N
MW498.63 g/mol
LogP4.35
Rot. Bonds8

About N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide

N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide (PubChem CID 59558131) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
PubChem CID59558131
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC NameN-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
SMILESO=C(Nc1ccc(N2CC[C@@H]3CN(Cc4cc[n+]([O-])cc4)C[C@@H]32)cc1)c1ccc(COC2CCC2)cc1
InChIInChI=1S/C30H34N4O3/c35-30(24-6-4-23(5-7-24)21-37-28-2-1-3-28)31-26-8-10-27(11-9-26)34-17-14-25-19-32(20-29(25)34)18-22-12-15-33(36)16-13-22/h4-13,15-16,25,28-29H,1-3,14,17-21H2,(H,31,35)/t25-,29+/m1/s1
InChIKeyPEYUXKJQGWIJBQ-IRPSRAIASA-N
XLogP4.35
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide with MolForge

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Related Compounds

N-[4-[(3aR,6aR)-5-(furan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 59558110
N-[4-[(3aR,6aR)-5-(cyclopentylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 59558119
N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 59558180
N-[4-[(3aR,6aR)-5-cyclopentyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 59558187
4-(cyclobutyloxymethyl)-N-(4-hydroxyphenyl)benzamide
CID 143182219
4-(aminomethyl)-N-[4-(cyclopentyloxymethyl)phenyl]benzamide
CID 119330109
N-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 69380498
N-[4-[(6aR)-6a-methyl-5-(3-methylbutyl)-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 163450748
N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclohexylmethoxy)benzamide
CID 59558048
N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(oxan-2-ylmethoxy)benzamide
CID 59558029
6-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119185944
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-cyclobutylbenzamide
CID 119047961

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide?
The IUPAC name of N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide (CID 59558131) is N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide.
What is the SMILES notation for N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide?
The canonical SMILES for N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide is O=C(Nc1ccc(N2CC[C@@H]3CN(Cc4cc[n+]([O-])cc4)C[C@@H]32)cc1)c1ccc(COC2CCC2)cc1.
What is the InChIKey of N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide?
The InChIKey is PEYUXKJQGWIJBQ-IRPSRAIASA-N. The full InChI is InChI=1S/C30H34N4O3/c35-30(24-6-4-23(5-7-24)21-37-28-2-1-3-28)31-26-8-10-27(11-9-26)34-17-14-25-19-32(20-29(25)34)18-22-12-15-33(36)16-13-22/h4-13,15-16,25,28-29H,1-3,14,17-21H2,(H,31,35)/t25-,29+/m1/s1.
What are the key properties of N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide?
N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide has a molecular weight of 498.63 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide is sourced from PubChem (CID 59558131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).