tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate

C37H50N7O2+ — CID 90960519

About tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate

tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate (PubChem CID 90960519) has the molecular formula C37H50N7O2+ and a molecular weight of 624.85 g/mol. Its IUPAC name is tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate
• PubChem CID: 90960519
• Molecular Formula: C37H50N7O2+
• Molecular Weight: 624.85 g/mol
• Exact Mass: 624.40
• IUPAC Name: tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate
• SMILES: CCC1Nc2ncc(-c3cnn(C)c3)[n+](C)c2CCC1Cc1cccc(-c2ncc(CCCCCCC(=O)OC(C)(C)C)cn2)c1
• InChI: InChI=1S/C37H50N7O2/c1-7-31-28(17-18-32-36(42-31)40-24-33(44(32)6)30-23-41-43(5)25-30)19-26-14-12-15-29(20-26)35-38-21-27(22-39-35)13-10-8-9-11-16-34(45)46-37(2,3)4/h12,14-15,20-25,28,31H,7-11,13,16-19H2,1-6H3,(H,40,42)/q+1
• InChIKey: NIZRMBFQCMSUNC-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.85
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate?

The IUPAC name of tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate (CID 90960519) is tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate.

What is the SMILES notation for tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate?

The canonical SMILES for tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate is CCC1Nc2ncc(-c3cnn(C)c3)[n+](C)c2CCC1Cc1cccc(-c2ncc(CCCCCCC(=O)OC(C)(C)C)cn2)c1.

What is the InChIKey of tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate?

The InChIKey is NIZRMBFQCMSUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N7O2/c1-7-31-28(17-18-32-36(42-31)40-24-33(44(32)6)30-23-41-43(5)25-30)19-26-14-12-15-29(20-26)35-38-21-27(22-39-35)13-10-8-9-11-16-34(45)46-37(2,3)4/h12,14-15,20-25,28,31H,7-11,13,16-19H2,1-6H3,(H,40,42)/q+1.

What are the key properties of tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate?

tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate has a molecular weight of 624.85 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[3-[[6-ethyl-1-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]azepin-1-ium-7-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate is sourced from PubChem (CID 90960519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).