1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one

C27H26N6O2 — CID 118271198

IUPAC1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one
SMILESO=C(CCc1ccc(-c2ccncc2)cc1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C27H26N6O2/c34-26(8-3-18-1-4-19(5-2-18)20-9-11-28-12-10-20)32-14-22-16-33(17-23(22)15-32)27(35)21-6-7-24-25(13-21)30-31-29-24/h1-2,4-7,9-13,22-23H,3,8,14-17H2,(H,29,30,31)/t22-,23-/m1/s1
InChIKeyQFEZYJKUGIXUKZ-DHIUTWEWSA-N
MW466.55 g/mol
LogP3.18
Rot. Bonds5

About 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one

1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one (PubChem CID 118271198) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one
PubChem CID118271198
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one
SMILESO=C(CCc1ccc(-c2ccncc2)cc1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C27H26N6O2/c34-26(8-3-18-1-4-19(5-2-18)20-9-11-28-12-10-20)32-14-22-16-33(17-23(22)15-32)27(35)21-6-7-24-25(13-21)30-31-29-24/h1-2,4-7,9-13,22-23H,3,8,14-17H2,(H,29,30,31)/t22-,23-/m1/s1
InChIKeyQFEZYJKUGIXUKZ-DHIUTWEWSA-N
XLogP3.18
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one with MolForge

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Related Compounds

1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one
CID 167758609
(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 144594841
1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(5-phenyl-2-pyridinyl)prop-2-en-1-one
CID 123982743
1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 135249289
1-[(3aR,6aS)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 135238143
[4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270302
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 124574556
1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone
CID 118270794
(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one
CID 144594791
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
CID 118270448
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
(E)-1-[2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 139458466

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one?
The IUPAC name of 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one (CID 118271198) is 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one.
What is the SMILES notation for 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one?
The canonical SMILES for 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one is O=C(CCc1ccc(-c2ccncc2)cc1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one?
The InChIKey is QFEZYJKUGIXUKZ-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H26N6O2/c34-26(8-3-18-1-4-19(5-2-18)20-9-11-28-12-10-20)32-14-22-16-33(17-23(22)15-32)27(35)21-6-7-24-25(13-21)30-31-29-24/h1-2,4-7,9-13,22-23H,3,8,14-17H2,(H,29,30,31)/t22-,23-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one?
1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one has a molecular weight of 466.55 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one is sourced from PubChem (CID 118271198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).