benzyl (2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

About benzyl (2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

benzyl (2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 155629924) has the molecular formula C39H39FN8O4 and a molecular weight of 702.79 g/mol. Its IUPAC name is benzyl (2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name	benzyl (2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
PubChem CID	155629924
Molecular Formula	C39H39FN8O4
Molecular Weight	702.79 g/mol
Exact Mass	702.31
IUPAC Name	benzyl (2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES	[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cncc5cccc(C)c45)ncc23)CCN1C(=O)OCc1ccccc1
InChI	InChI=1S/C39H39FN8O4/c1-25-8-6-11-27-17-42-19-31(33(25)27)35-34(40)36-32(20-43-35)37(45-38(44-36)50-15-7-12-46-22-30-16-28(46)24-51-30)47-13-14-48(29(21-47)18-41-2)39(49)52-23-26-9-4-3-5-10-26/h3-6,8-11,17,19-20,28-30H,7,12-16,18,21-24H2,1H3/t28-,29-,30-/m0/s1
InChIKey	BPBUAIOCYZADJX-DTXPUJKBSA-N
XLogP	5.68
TPSA	110.40 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.79
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of benzyl (2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 155629924) is benzyl (2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for benzyl (2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cncc5cccc(C)c45)ncc23)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is BPBUAIOCYZADJX-DTXPUJKBSA-N. The full InChI is InChI=1S/C39H39FN8O4/c1-25-8-6-11-27-17-42-19-31(33(25)27)35-34(40)36-32(20-43-35)37(45-38(44-36)50-15-7-12-46-22-30-16-28(46)24-51-30)47-13-14-48(29(21-47)18-41-2)39(49)52-23-26-9-4-3-5-10-26/h3-6,8-11,17,19-20,28-30H,7,12-16,18,21-24H2,1H3/t28-,29-,30-/m0/s1.

What are the key properties of benzyl (2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

benzyl (2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 702.79 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155629924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).