tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate

C28H39ClN4O6 — CID 168909567

About tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate (PubChem CID 168909567) has the molecular formula C28H39ClN4O6 and a molecular weight of 563.10 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
• PubChem CID: 168909567
• Molecular Formula: C28H39ClN4O6
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.26
• IUPAC Name: tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCN(c2cc(Cl)nc(C(=O)C3CCC[C@@]4(CCCCC45OCCO5)C3=O)n2)CC1
• InChI: InChI=1S/C28H39ClN4O6/c1-26(2,3)39-25(36)33-13-7-12-32(14-15-33)21-18-20(29)30-24(31-21)22(34)19-8-6-10-27(23(19)35)9-4-5-11-28(27)37-16-17-38-28/h18-19H,4-17H2,1-3H3/t19?,27-/m0/s1
• InChIKey: SUEGQZYCCCDRES-NZVRHLSZSA-N
• XLogP: 4.43
• TPSA: 111.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate (CID 168909567) is tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2cc(Cl)nc(C(=O)C3CCC[C@@]4(CCCCC45OCCO5)C3=O)n2)CC1.

What is the InChIKey of tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?

The InChIKey is SUEGQZYCCCDRES-NZVRHLSZSA-N. The full InChI is InChI=1S/C28H39ClN4O6/c1-26(2,3)39-25(36)33-13-7-12-32(14-15-33)21-18-20(29)30-24(31-21)22(34)19-8-6-10-27(23(19)35)9-4-5-11-28(27)37-16-17-38-28/h18-19H,4-17H2,1-3H3/t19?,27-/m0/s1.

What are the key properties of tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 563.10 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 168909567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).