tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C35H40ClFN6O3 — CID 170193452

About tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170193452) has the molecular formula C35H40ClFN6O3 and a molecular weight of 647.20 g/mol. Its IUPAC name is tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170193452
• Molecular Formula: C35H40ClFN6O3
• Molecular Weight: 647.20 g/mol
• Exact Mass: 646.28
• IUPAC Name: tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1cc(-c2ncc3c(N4CC5CCC(Cl)(C4)N5C(=O)OC(C)(C)C)nc(OC[C@@H]4CCCN4C)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C35H40ClFN6O3/c1-21-15-22-9-6-7-11-25(22)26(16-21)29-28(37)30-27(17-38-29)31(40-32(39-30)45-19-24-10-8-14-41(24)5)42-18-23-12-13-35(36,20-42)43(23)33(44)46-34(2,3)4/h6-7,9,11,15-17,23-24H,8,10,12-14,18-20H2,1-5H3/t23?,24-,35?/m0/s1
• InChIKey: GTQRAPVFJWNGSX-PXWMMFIJSA-N
• XLogP: 6.92
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.20
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170193452) is tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(-c2ncc3c(N4CC5CCC(Cl)(C4)N5C(=O)OC(C)(C)C)nc(OC[C@@H]4CCCN4C)nc3c2F)c2ccccc2c1.

What is the InChIKey of tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is GTQRAPVFJWNGSX-PXWMMFIJSA-N. The full InChI is InChI=1S/C35H40ClFN6O3/c1-21-15-22-9-6-7-11-25(22)26(16-21)29-28(37)30-27(17-38-29)31(40-32(39-30)45-19-24-10-8-14-41(24)5)42-18-23-12-13-35(36,20-42)43(23)33(44)46-34(2,3)4/h6-7,9,11,15-17,23-24H,8,10,12-14,18-20H2,1-5H3/t23?,24-,35?/m0/s1.

What are the key properties of tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 647.20 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170193452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).