tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate

C27H32BrN5O4 — CID 164839977

About tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate

tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate (PubChem CID 164839977) has the molecular formula C27H32BrN5O4 and a molecular weight of 570.49 g/mol. Its IUPAC name is tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
• PubChem CID: 164839977
• Molecular Formula: C27H32BrN5O4
• Molecular Weight: 570.49 g/mol
• Exact Mass: 569.16
• IUPAC Name: tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(cc(Br)cc31)OC[C@@H]1CN(C(=O)OC(C)(C)C)CCN21
• InChI: InChI=1S/C27H32BrN5O4/c1-15(2)22-23(16(3)7-8-29-22)33-19-11-17(28)12-20-21(19)24(30-25(33)34)32-10-9-31(13-18(32)14-36-20)26(35)37-27(4,5)6/h7-8,11-12,15,18H,9-10,13-14H2,1-6H3/t18-/m0/s1
• InChIKey: QZAYTHFQELSJIA-SFHVURJKSA-N
• XLogP: 4.79
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.49
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?

The IUPAC name of tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate (CID 164839977) is tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate.

What is the SMILES notation for tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?

The canonical SMILES for tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(cc(Br)cc31)OC[C@@H]1CN(C(=O)OC(C)(C)C)CCN21.

What is the InChIKey of tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?

The InChIKey is QZAYTHFQELSJIA-SFHVURJKSA-N. The full InChI is InChI=1S/C27H32BrN5O4/c1-15(2)22-23(16(3)7-8-29-22)33-19-11-17(28)12-20-21(19)24(30-25(33)34)32-10-9-31(13-18(32)14-36-20)26(35)37-27(4,5)6/h7-8,11-12,15,18H,9-10,13-14H2,1-6H3/t18-/m0/s1.

What are the key properties of tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?

tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate has a molecular weight of 570.49 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate is sourced from PubChem (CID 164839977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).