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

C29H33N3O3 — CID 59558110

IUPACN-[4-[(3aR,6aR)-5-(furan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
SMILESO=C(Nc1ccc(N2CC[C@@H]3CN(Cc4ccoc4)C[C@@H]32)cc1)c1ccc(COC2CCC2)cc1
InChIInChI=1S/C29H33N3O3/c33-29(23-6-4-21(5-7-23)20-35-27-2-1-3-27)30-25-8-10-26(11-9-25)32-14-12-24-17-31(18-28(24)32)16-22-13-15-34-19-22/h4-11,13,15,19,24,27-28H,1-3,12,14,16-18,20H2,(H,30,33)/t24-,28+/m1/s1
InChIKeyWRZKVTGZKIMEJS-YWEHKCAJSA-N
MW471.60 g/mol
LogP5.31
Rot. Bonds8

About 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

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 (PubChem CID 59558110) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-[(3aR,6aR)-5-(furan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
PubChem CID59558110
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC NameN-[4-[(3aR,6aR)-5-(furan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
SMILESO=C(Nc1ccc(N2CC[C@@H]3CN(Cc4ccoc4)C[C@@H]32)cc1)c1ccc(COC2CCC2)cc1
InChIInChI=1S/C29H33N3O3/c33-29(23-6-4-21(5-7-23)20-35-27-2-1-3-27)30-25-8-10-26(11-9-25)32-14-12-24-17-31(18-28(24)32)16-22-13-15-34-19-22/h4-11,13,15,19,24,27-28H,1-3,12,14,16-18,20H2,(H,30,33)/t24-,28+/m1/s1
InChIKeyWRZKVTGZKIMEJS-YWEHKCAJSA-N
XLogP5.31
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(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
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-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-methylbenzamide
CID 42857549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc(N2CC[C@@H]3CN(Cc4ccoc4)C[C@@H]32)cc1)c1ccc(COC2CCC2)cc1.
What is the InChIKey of 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?
The InChIKey is WRZKVTGZKIMEJS-YWEHKCAJSA-N. The full InChI is InChI=1S/C29H33N3O3/c33-29(23-6-4-21(5-7-23)20-35-27-2-1-3-27)30-25-8-10-26(11-9-25)32-14-12-24-17-31(18-28(24)32)16-22-13-15-34-19-22/h4-11,13,15,19,24,27-28H,1-3,12,14,16-18,20H2,(H,30,33)/t24-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 471.60 g/mol, XLogP of 5.31, 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-(furan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide is sourced from PubChem (CID 59558110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).