tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C30H37N5O6 — CID 167374714

About tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 167374714) has the molecular formula C30H37N5O6 and a molecular weight of 563.66 g/mol. Its IUPAC name is tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 167374714
• Molecular Formula: C30H37N5O6
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.27
• IUPAC Name: tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: COc1ccnc(OC)c1-c1cc2cc(OC(=O)[C@H]3C[C@@H]3CN3CC4CC(C3)N4C(=O)OC(C)(C)C)ncc2n1C
• InChI: InChI=1S/C30H37N5O6/c1-30(2,3)41-29(37)35-19-12-20(35)16-34(15-19)14-18-9-21(18)28(36)40-25-11-17-10-22(33(4)23(17)13-32-25)26-24(38-5)7-8-31-27(26)39-6/h7-8,10-11,13,18-21H,9,12,14-16H2,1-6H3/t18-,19?,20?,21+/m1/s1
• InChIKey: ZMWQNKBFPULAFT-UEKLYDJUSA-N
• XLogP: 3.89
• TPSA: 108.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 167374714) is tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is COc1ccnc(OC)c1-c1cc2cc(OC(=O)[C@H]3C[C@@H]3CN3CC4CC(C3)N4C(=O)OC(C)(C)C)ncc2n1C.

What is the InChIKey of tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is ZMWQNKBFPULAFT-UEKLYDJUSA-N. The full InChI is InChI=1S/C30H37N5O6/c1-30(2,3)41-29(37)35-19-12-20(35)16-34(15-19)14-18-9-21(18)28(36)40-25-11-17-10-22(33(4)23(17)13-32-25)26-24(38-5)7-8-31-27(26)39-6/h7-8,10-11,13,18-21H,9,12,14-16H2,1-6H3/t18-,19?,20?,21+/m1/s1.

What are the key properties of tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 167374714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).