6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one

C29H34N4O5 — CID 118394205

IUPAC6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(c1cc(OCC2CCOCC2)nc(C2CC2)c1)N1C[C@@H]2CN(Cc3ccc4[nH]c(=O)oc4c3)C[C@H]2C1
InChIInChI=1S/C29H34N4O5/c34-28(21-10-25(20-2-3-20)30-27(11-21)37-17-18-5-7-36-8-6-18)33-15-22-13-32(14-23(22)16-33)12-19-1-4-24-26(9-19)38-29(35)31-24/h1,4,9-11,18,20,22-23H,2-3,5-8,12-17H2,(H,31,35)/t22-,23-/m0/s1
InChIKeyYBUPNURAXMMCKO-GOTSBHOMSA-N
MW518.61 g/mol
LogP3.40
Rot. Bonds7

About 6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one

6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 118394205) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID118394205
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(c1cc(OCC2CCOCC2)nc(C2CC2)c1)N1C[C@@H]2CN(Cc3ccc4[nH]c(=O)oc4c3)C[C@H]2C1
InChIInChI=1S/C29H34N4O5/c34-28(21-10-25(20-2-3-20)30-27(11-21)37-17-18-5-7-36-8-6-18)33-15-22-13-32(14-23(22)16-33)12-19-1-4-24-26(9-19)38-29(35)31-24/h1,4,9-11,18,20,22-23H,2-3,5-8,12-17H2,(H,31,35)/t22-,23-/m0/s1
InChIKeyYBUPNURAXMMCKO-GOTSBHOMSA-N
XLogP3.40
TPSA100.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

4-[(3aS,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
CID 118394119
4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide
CID 123554141
(4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 144930322
2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 135260201
[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazocan-1-yl]-[2-cyclopropyl-6-(oxan-3-ylmethoxy)-4-pyridinyl]methanone
CID 123192381
2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 135331270
[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
(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270481
[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 126721511
2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 126721493
1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide
CID 142427948
[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline
CID 175331417

Frequently Asked Questions

What is the IUPAC name of 6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one (CID 118394205) is 6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one is O=C(c1cc(OCC2CCOCC2)nc(C2CC2)c1)N1C[C@@H]2CN(Cc3ccc4[nH]c(=O)oc4c3)C[C@H]2C1.
What is the InChIKey of 6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is YBUPNURAXMMCKO-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H34N4O5/c34-28(21-10-25(20-2-3-20)30-27(11-21)37-17-18-5-7-36-8-6-18)33-15-22-13-32(14-23(22)16-33)12-19-1-4-24-26(9-19)38-29(35)31-24/h1,4,9-11,18,20,22-23H,2-3,5-8,12-17H2,(H,31,35)/t22-,23-/m0/s1.
What are the key properties of 6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 518.61 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 118394205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).