[(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone

C27H33N5O4 — CID 154978139

IUPAC[(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
SMILESO=C(c1ccc(OC2CCOC2)c(C2CC2)c1)N1CC2CN(C(=O)[C@@H]3CCc4n[nH]nc4C3)C[C@H]2C1
InChIInChI=1S/C27H33N5O4/c33-26(17-4-6-25(22(9-17)16-1-2-16)36-21-7-8-35-15-21)31-11-19-13-32(14-20(19)12-31)27(34)18-3-5-23-24(10-18)29-30-28-23/h4,6,9,16,18-21H,1-3,5,7-8,10-15H2,(H,28,29,30)/t18-,19-,20?,21?/m1/s1
InChIKeyDAIJYTRDFYRRPE-HJLBWTBNSA-N
MW491.59 g/mol
LogP2.19
Rot. Bonds5

About [(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone

[(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone (PubChem CID 154978139) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is [(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone.

Molecular Properties

Compound Name[(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
PubChem CID154978139
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name[(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
SMILESO=C(c1ccc(OC2CCOC2)c(C2CC2)c1)N1CC2CN(C(=O)[C@@H]3CCc4n[nH]nc4C3)C[C@H]2C1
InChIInChI=1S/C27H33N5O4/c33-26(17-4-6-25(22(9-17)16-1-2-16)36-21-7-8-35-15-21)31-11-19-13-32(14-20(19)12-31)27(34)18-3-5-23-24(10-18)29-30-28-23/h4,6,9,16,18-21H,1-3,5,7-8,10-15H2,(H,28,29,30)/t18-,19-,20?,21?/m1/s1
InChIKeyDAIJYTRDFYRRPE-HJLBWTBNSA-N
XLogP2.19
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
CID 118394288
[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-3-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118394175
[6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
CID 123215207
[(3aS)-5-[2-(dimethylamino)-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
CID 144930331
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone;hydrochloride
CID 118555832
[6-[6-cyclopropyl-2-(oxan-4-ylmethoxy)-3,4-dihydropyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
CID 123644935
5-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-2-sulfonamide
CID 118394088
6-[(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-3-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide
CID 118394611
5-cyclopropyl-6-[(3S)-oxolan-3-yl]oxypyridine-3-carboxylic acid
CID 125491947
[(3aR,6aR)-5-[5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118270806
2H-benzotriazol-5-yl-[5-[5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 139458758
4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 152679142

Frequently Asked Questions

What is the IUPAC name of [(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
The IUPAC name of [(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone (CID 154978139) is [(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone.
What is the SMILES notation for [(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
The canonical SMILES for [(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone is O=C(c1ccc(OC2CCOC2)c(C2CC2)c1)N1CC2CN(C(=O)[C@@H]3CCc4n[nH]nc4C3)C[C@H]2C1.
What is the InChIKey of [(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
The InChIKey is DAIJYTRDFYRRPE-HJLBWTBNSA-N. The full InChI is InChI=1S/C27H33N5O4/c33-26(17-4-6-25(22(9-17)16-1-2-16)36-21-7-8-35-15-21)31-11-19-13-32(14-20(19)12-31)27(34)18-3-5-23-24(10-18)29-30-28-23/h4,6,9,16,18-21H,1-3,5,7-8,10-15H2,(H,28,29,30)/t18-,19-,20?,21?/m1/s1.
What are the key properties of [(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
[(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone has a molecular weight of 491.59 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS)-5-[3-cyclopropyl-4-(oxolan-3-yloxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone is sourced from PubChem (CID 154978139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).