(4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane

C75H89N15O14 — CID 158994859

About (4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane

(4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane (PubChem CID 158994859) has the molecular formula C75H89N15O14 and a molecular weight of 1424.63 g/mol. Its IUPAC name is (4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane.

Molecular Properties

• Compound Name: (4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane
• PubChem CID: 158994859
• Molecular Formula: C75H89N15O14
• Molecular Weight: 1424.63 g/mol
• Exact Mass: 1423.67
• IUPAC Name: (4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane
• SMILES: C.C.C.C[C@@H](NC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N1Cc2ccc[n+]([O-])c2C1)c1ccc(-n2cccn2)cc1.C[C@@H](NC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N1Cc2cccnc2C1)c1ccc(-n2cccn2)cc1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccc[n+]([O-])c2C1)c1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C25H27N5O5.C25H27N5O4.C22H23N5O5.3CH4/c1-16(17-7-9-19(10-8-17)29-12-5-11-26-29)27-23(31)21-22(35-25(2,3)34-21)24(32)28-14-18-6-4-13-30(33)20(18)15-28;1-16(17-7-9-19(10-8-17)30-13-5-12-27-30)28-23(31)21-22(34-25(2,3)33-21)24(32)29-14-18-6-4-11-26-20(18)15-29;1-14(15-5-7-17(8-6-15)26-10-3-9-23-26)24-21(30)19(28)20(29)22(31)25-12-16-4-2-11-27(32)18(16)13-25;;;/h4-13,16,21-22H,14-15H2,1-3H3,(H,27,31);4-13,16,21-22H,14-15H2,1-3H3,(H,28,31);2-11,14,19-20,28-29H,12-13H2,1H3,(H,24,30);3*1H4/t2*16-,21-,22-;14-,19-,20-;;;/m111.../s1
• InChIKey: JQPOZMFISWQXMF-BQGSQZFWSA-N
• XLogP: 6.11
• TPSA: 345.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.63
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane?

The IUPAC name of (4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane (CID 158994859) is (4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane.

What is the SMILES notation for (4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane?

The canonical SMILES for (4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane is C.C.C.C[C@@H](NC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N1Cc2ccc[n+]([O-])c2C1)c1ccc(-n2cccn2)cc1.C[C@@H](NC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N1Cc2cccnc2C1)c1ccc(-n2cccn2)cc1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccc[n+]([O-])c2C1)c1ccc(-n2cccn2)cc1.

What is the InChIKey of (4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane?

The InChIKey is JQPOZMFISWQXMF-BQGSQZFWSA-N. The full InChI is InChI=1S/C25H27N5O5.C25H27N5O4.C22H23N5O5.3CH4/c1-16(17-7-9-19(10-8-17)29-12-5-11-26-29)27-23(31)21-22(35-25(2,3)34-21)24(32)28-14-18-6-4-13-30(33)20(18)15-28;1-16(17-7-9-19(10-8-17)30-13-5-12-27-30)28-23(31)21-22(34-25(2,3)33-21)24(32)29-14-18-6-4-11-26-20(18)15-29;1-14(15-5-7-17(8-6-15)26-10-3-9-23-26)24-21(30)19(28)20(29)22(31)25-12-16-4-2-11-27(32)18(16)13-25;;;/h4-13,16,21-22H,14-15H2,1-3H3,(H,27,31);4-13,16,21-22H,14-15H2,1-3H3,(H,28,31);2-11,14,19-20,28-29H,12-13H2,1H3,(H,24,30);3*1H4/t2*16-,21-,22-;14-,19-,20-;;;/m111.../s1.

What are the key properties of (4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane?

(4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane has a molecular weight of 1424.63 g/mol, XLogP of 6.11, 16 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,2-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;(2R,3R)-2,3-dihydroxy-4-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(4R,5R)-2,2-dimethyl-5-(1-oxido-5,7-dihydropyrrolo[3,4-b]pyridin-1-ium-6-carbonyl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-1,3-dioxolane-4-carboxamide;methane is sourced from PubChem (CID 158994859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).