tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C35H38ClF2N7O4 — CID 155630214

About tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 155630214) has the molecular formula C35H38ClF2N7O4 and a molecular weight of 694.18 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 155630214
• Molecular Formula: C35H38ClF2N7O4
• Molecular Weight: 694.18 g/mol
• Exact Mass: 693.26
• IUPAC Name: tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC3(C)C(OC)CN3C)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H38ClF2N7O4/c1-34(2,3)49-33(46)45-14-13-44(17-21(45)15-39-5)31-23-16-40-29(22-10-8-9-20-11-12-24(37)27(36)26(20)22)28(38)30(23)41-32(42-31)48-19-35(4)25(47-7)18-43(35)6/h8-12,16,21,25H,13-15,17-19H2,1-4,6-7H3/t21-,25?,35?/m0/s1
• InChIKey: NNCVLPQHCMXCAL-WWSFPJOXSA-N
• XLogP: 6.22
• TPSA: 97.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.18
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 155630214) is tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OCC3(C)C(OC)CN3C)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is NNCVLPQHCMXCAL-WWSFPJOXSA-N. The full InChI is InChI=1S/C35H38ClF2N7O4/c1-34(2,3)49-33(46)45-14-13-44(17-21(45)15-39-5)31-23-16-40-29(22-10-8-9-20-11-12-24(37)27(36)26(20)22)28(38)30(23)41-32(42-31)48-19-35(4)25(47-7)18-43(35)6/h8-12,16,21,25H,13-15,17-19H2,1-4,6-7H3/t21-,25?,35?/m0/s1.

What are the key properties of tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 694.18 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155630214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).