2-tert-butyl-4-[2-hydroxy-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]ethyl]piperazine-1-carboxylic acid

C29H33N5O4 — CID 67364748

About 2-tert-butyl-4-[2-hydroxy-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]ethyl]piperazine-1-carboxylic acid

2-tert-butyl-4-[2-hydroxy-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]ethyl]piperazine-1-carboxylic acid (PubChem CID 67364748) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-hydroxy-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[2-hydroxy-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]ethyl]piperazine-1-carboxylic acid
• PubChem CID: 67364748
• Molecular Formula: C29H33N5O4
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.25
• IUPAC Name: 2-tert-butyl-4-[2-hydroxy-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]ethyl]piperazine-1-carboxylic acid
• SMILES: Cn1cc(-c2cnc3ccc4ccc(C(O)CN5CCN(C(=O)O)C(C(C)(C)C)C5)cc4c(=O)c3c2)cn1
• InChI: InChI=1S/C29H33N5O4/c1-29(2,3)26-17-33(9-10-34(26)28(37)38)16-25(35)19-6-5-18-7-8-24-23(27(36)22(18)11-19)12-20(13-30-24)21-14-31-32(4)15-21/h5-8,11-15,25-26,35H,9-10,16-17H2,1-4H3,(H,37,38)
• InChIKey: AWZFFYWMKYPKPE-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-hydroxy-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]ethyl]piperazine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[2-hydroxy-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]ethyl]piperazine-1-carboxylic acid (CID 67364748) is 2-tert-butyl-4-[2-hydroxy-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]ethyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[2-hydroxy-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]ethyl]piperazine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[2-hydroxy-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]ethyl]piperazine-1-carboxylic acid is Cn1cc(-c2cnc3ccc4ccc(C(O)CN5CCN(C(=O)O)C(C(C)(C)C)C5)cc4c(=O)c3c2)cn1.

What is the InChIKey of 2-tert-butyl-4-[2-hydroxy-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]ethyl]piperazine-1-carboxylic acid?

The InChIKey is AWZFFYWMKYPKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-29(2,3)26-17-33(9-10-34(26)28(37)38)16-25(35)19-6-5-18-7-8-24-23(27(36)22(18)11-19)12-20(13-30-24)21-14-31-32(4)15-21/h5-8,11-15,25-26,35H,9-10,16-17H2,1-4H3,(H,37,38).

What are the key properties of 2-tert-butyl-4-[2-hydroxy-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]ethyl]piperazine-1-carboxylic acid?

2-tert-butyl-4-[2-hydroxy-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]ethyl]piperazine-1-carboxylic acid has a molecular weight of 515.61 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[2-hydroxy-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67364748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).