tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C29H38ClFN6O4 — CID 178018505

About tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 178018505) has the molecular formula C29H38ClFN6O4 and a molecular weight of 589.11 g/mol. Its IUPAC name is tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 178018505
• Molecular Formula: C29H38ClFN6O4
• Molecular Weight: 589.11 g/mol
• Exact Mass: 588.26
• IUPAC Name: tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1nc(Cl)c(F)c2nc(OCC3(CN4CC5CC5C4)CC3)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C29H38ClFN6O4/c1-28(2,3)41-27(38)37-18-5-6-19(37)13-36(12-18)24-20-22(21(31)23(30)33-25(20)39-4)32-26(34-24)40-15-29(7-8-29)14-35-10-16-9-17(16)11-35/h16-19H,5-15H2,1-4H3
• InChIKey: VVJUSUGZDQABND-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 93.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.11
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 178018505) is tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1nc(Cl)c(F)c2nc(OCC3(CN4CC5CC5C4)CC3)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is VVJUSUGZDQABND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClFN6O4/c1-28(2,3)41-27(38)37-18-5-6-19(37)13-36(12-18)24-20-22(21(31)23(30)33-25(20)39-4)32-26(34-24)40-15-29(7-8-29)14-35-10-16-9-17(16)11-35/h16-19H,5-15H2,1-4H3.

What are the key properties of tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 589.11 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-chloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 178018505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).