tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C31H44ClFN6O5 — CID 171657075

About tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171657075) has the molecular formula C31H44ClFN6O5 and a molecular weight of 635.18 g/mol. Its IUPAC name is tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171657075
• Molecular Formula: C31H44ClFN6O5
• Molecular Weight: 635.18 g/mol
• Exact Mass: 634.30
• IUPAC Name: tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OC[C@@H]3CCCN3CCCCCC3OCCO3)nc3c(F)c(Cl)ncc13)C2
• InChI: InChI=1S/C31H44ClFN6O5/c1-31(2,3)44-30(40)39-20-10-11-21(39)18-38(17-20)28-23-16-34-27(32)25(33)26(23)35-29(36-28)43-19-22-8-7-13-37(22)12-6-4-5-9-24-41-14-15-42-24/h16,20-22,24H,4-15,17-19H2,1-3H3/t20?,21?,22-/m0/s1
• InChIKey: CSFVCPYPBWYNOQ-HRTMPFAESA-N
• XLogP: 5.18
• TPSA: 102.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.18
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171657075) is tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OC[C@@H]3CCCN3CCCCCC3OCCO3)nc3c(F)c(Cl)ncc13)C2.

What is the InChIKey of tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is CSFVCPYPBWYNOQ-HRTMPFAESA-N. The full InChI is InChI=1S/C31H44ClFN6O5/c1-31(2,3)44-30(40)39-20-10-11-21(39)18-38(17-20)28-23-16-34-27(32)25(33)26(23)35-29(36-28)43-19-22-8-7-13-37(22)12-6-4-5-9-24-41-14-15-42-24/h16,20-22,24H,4-15,17-19H2,1-3H3/t20?,21?,22-/m0/s1.

What are the key properties of tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 635.18 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171657075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).