tert-butyl 2-[(1R,2R)-2-[[4-chloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate

C30H39ClFN3O5 — CID 58317581

About tert-butyl 2-[(1R,2R)-2-[[4-chloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate

tert-butyl 2-[(1R,2R)-2-[[4-chloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate (PubChem CID 58317581) has the molecular formula C30H39ClFN3O5 and a molecular weight of 576.11 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2R)-2-[[4-chloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1R,2R)-2-[[4-chloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
• PubChem CID: 58317581
• Molecular Formula: C30H39ClFN3O5
• Molecular Weight: 576.11 g/mol
• Exact Mass: 575.26
• IUPAC Name: tert-butyl 2-[(1R,2R)-2-[[4-chloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
• SMILES: COc1cc(CO)ccc1CN1C(=O)c2c(Cl)nc(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)c(F)c2C1(C)C
• InChI: InChI=1S/C30H39ClFN3O5/c1-29(2,3)40-22(37)14-18-9-7-8-10-20(18)33-27-25(32)24-23(26(31)34-27)28(38)35(30(24,4)5)15-19-12-11-17(16-36)13-21(19)39-6/h11-13,18,20,36H,7-10,14-16H2,1-6H3,(H,33,34)/t18-,20-/m1/s1
• InChIKey: PMKMIJHLZRVHNP-UYAOXDASSA-N
• XLogP: 5.97
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.11
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2R)-2-[[4-chloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?

The IUPAC name of tert-butyl 2-[(1R,2R)-2-[[4-chloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate (CID 58317581) is tert-butyl 2-[(1R,2R)-2-[[4-chloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate.

What is the SMILES notation for tert-butyl 2-[(1R,2R)-2-[[4-chloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?

The canonical SMILES for tert-butyl 2-[(1R,2R)-2-[[4-chloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate is COc1cc(CO)ccc1CN1C(=O)c2c(Cl)nc(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)c(F)c2C1(C)C.

What is the InChIKey of tert-butyl 2-[(1R,2R)-2-[[4-chloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?

The InChIKey is PMKMIJHLZRVHNP-UYAOXDASSA-N. The full InChI is InChI=1S/C30H39ClFN3O5/c1-29(2,3)40-22(37)14-18-9-7-8-10-20(18)33-27-25(32)24-23(26(31)34-27)28(38)35(30(24,4)5)15-19-12-11-17(16-36)13-21(19)39-6/h11-13,18,20,36H,7-10,14-16H2,1-6H3,(H,33,34)/t18-,20-/m1/s1.

What are the key properties of tert-butyl 2-[(1R,2R)-2-[[4-chloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?

tert-butyl 2-[(1R,2R)-2-[[4-chloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate has a molecular weight of 576.11 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1R,2R)-2-[[4-chloro-7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 58317581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).