ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate

C27H27ClN2O4 — CID 140905883

About ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate

ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate (PubChem CID 140905883) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
• PubChem CID: 140905883
• Molecular Formula: C27H27ClN2O4
• Molecular Weight: 478.98 g/mol
• Exact Mass: 478.17
• IUPAC Name: ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
• SMILES: CCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCc3ccccc3)cc1[C@H]1CCC(C)(C)N12
• InChI: InChI=1S/C27H27ClN2O4/c1-4-33-26(32)20-15-29-23(14-24(20)31)18-12-21(28)25(34-16-17-8-6-5-7-9-17)13-19(18)22-10-11-27(2,3)30(22)29/h5-9,12-15,22H,4,10-11,16H2,1-3H3/t22-/m1/s1
• InChIKey: MXSPQHUANHIVHP-JOCHJYFZSA-N
• XLogP: 5.49
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.98
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?

The IUPAC name of ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate (CID 140905883) is ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate.

What is the SMILES notation for ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?

The canonical SMILES for ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCc3ccccc3)cc1[C@H]1CCC(C)(C)N12.

What is the InChIKey of ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?

The InChIKey is MXSPQHUANHIVHP-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-4-33-26(32)20-15-29-23(14-24(20)31)18-12-21(28)25(34-16-17-8-6-5-7-9-17)13-19(18)22-10-11-27(2,3)30(22)29/h5-9,12-15,22H,4,10-11,16H2,1-3H3/t22-/m1/s1.

What are the key properties of ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?

ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate has a molecular weight of 478.98 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-10-chloro-3,3-dimethyl-15-oxo-9-phenylmethoxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate is sourced from PubChem (CID 140905883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).