tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C30H34ClN5O5S — CID 164735340

About tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 164735340) has the molecular formula C30H34ClN5O5S and a molecular weight of 612.15 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 164735340
• Molecular Formula: C30H34ClN5O5S
• Molecular Weight: 612.15 g/mol
• Exact Mass: 611.20
• IUPAC Name: tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2C(C)OC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H34ClN5O5S/c1-18-25-23(15-24(40-18)21-11-7-9-19-10-8-12-22(31)26(19)21)33-28(42(6,38)39)34-27(25)35-13-14-36(20(17-35)16-32-5)29(37)41-30(2,3)4/h7-12,18,20,24H,13-17H2,1-4,6H3/t18?,20-,24?/m0/s1
• InChIKey: VAOMILFWWKINJW-WLBKGHODSA-N
• XLogP: 5.41
• TPSA: 106.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.15
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-chloronaphthalen-1-yl)-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 164735340) is tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2C(C)OC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is VAOMILFWWKINJW-WLBKGHODSA-N. The full InChI is InChI=1S/C30H34ClN5O5S/c1-18-25-23(15-24(40-18)21-11-7-9-19-10-8-12-22(31)26(19)21)33-28(42(6,38)39)34-27(25)35-13-14-36(20(17-35)16-32-5)29(37)41-30(2,3)4/h7-12,18,20,24H,13-17H2,1-4,6H3/t18?,20-,24?/m0/s1.

What are the key properties of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 612.15 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-5-methyl-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 164735340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).