[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone

C24H28N4O3 — CID 170512103

IUPAC[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
SMILESCOc1ccc([C@H]2[C@H]3CN(C(=O)c4ccnnc4)C[C@H]3CN2C(=O)C2CCCC2)cc1
InChIInChI=1S/C24H28N4O3/c1-31-20-8-6-16(7-9-20)22-21-15-27(23(29)18-10-11-25-26-12-18)13-19(21)14-28(22)24(30)17-4-2-3-5-17/h6-12,17,19,21-22H,2-5,13-15H2,1H3/t19-,21-,22-/m0/s1
InChIKeyJGWHRABKMSWZAF-BVSLBCMMSA-N
MW420.51 g/mol
LogP2.95
Rot. Bonds4

About [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone

[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone (PubChem CID 170512103) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
PubChem CID170512103
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
SMILESCOc1ccc([C@H]2[C@H]3CN(C(=O)c4ccnnc4)C[C@H]3CN2C(=O)C2CCCC2)cc1
InChIInChI=1S/C24H28N4O3/c1-31-20-8-6-16(7-9-20)22-21-15-27(23(29)18-10-11-25-26-12-18)13-19(21)14-28(22)24(30)17-4-2-3-5-17/h6-12,17,19,21-22H,2-5,13-15H2,1H3/t19-,21-,22-/m0/s1
InChIKeyJGWHRABKMSWZAF-BVSLBCMMSA-N
XLogP2.95
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
CID 170504412
1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 170510306
1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one
CID 170504369
(3aS,6aR)-5-[(4-methoxyphenyl)methyl]-2-(pyridazine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 125206087
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxyphenyl)methanone;hydrochloride
CID 171713398
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-5-methoxyphenyl)methanone;hydrochloride
CID 171707843
[(1R,4S,7R)-7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl]-pyridazin-4-ylmethanone
CID 124802546
cyclobutyl-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480734
[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;hydrochloride
CID 171708472
[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171909788
2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 171914485
1-[(3aR,4S,6aS)-5-(cyclobutanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 170502997

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone?
The IUPAC name of [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone (CID 170512103) is [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone.
What is the SMILES notation for [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone?
The canonical SMILES for [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone is COc1ccc([C@H]2[C@H]3CN(C(=O)c4ccnnc4)C[C@H]3CN2C(=O)C2CCCC2)cc1.
What is the InChIKey of [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone?
The InChIKey is JGWHRABKMSWZAF-BVSLBCMMSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-31-20-8-6-16(7-9-20)22-21-15-27(23(29)18-10-11-25-26-12-18)13-19(21)14-28(22)24(30)17-4-2-3-5-17/h6-12,17,19,21-22H,2-5,13-15H2,1H3/t19-,21-,22-/m0/s1.
What are the key properties of [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone?
[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone has a molecular weight of 420.51 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone is sourced from PubChem (CID 170512103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).