tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C40H49N5O5 — CID 176550597

About tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 176550597) has the molecular formula C40H49N5O5 and a molecular weight of 679.86 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 176550597
• Molecular Formula: C40H49N5O5
• Molecular Weight: 679.86 g/mol
• Exact Mass: 679.37
• IUPAC Name: tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CC1CC(n2cc(-c3cnc4ccc(C5CC(OCc6ccccc6)C5)cc4n3)c(C3CC3)n2)C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H49N5O5/c1-39(2,3)49-37(46)44(38(47)50-40(4,5)6)22-26-16-30(17-26)45-23-32(36(43-45)27-12-13-27)35-21-41-33-15-14-28(20-34(33)42-35)29-18-31(19-29)48-24-25-10-8-7-9-11-25/h7-11,14-15,20-21,23,26-27,29-31H,12-13,16-19,22,24H2,1-6H3
• InChIKey: DGPLPHDBDRJGPL-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 108.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.86
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 176550597) is tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CC1CC(n2cc(-c3cnc4ccc(C5CC(OCc6ccccc6)C5)cc4n3)c(C3CC3)n2)C1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is DGPLPHDBDRJGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O5/c1-39(2,3)49-37(46)44(38(47)50-40(4,5)6)22-26-16-30(17-26)45-23-32(36(43-45)27-12-13-27)35-21-41-33-15-14-28(20-34(33)42-35)29-18-31(19-29)48-24-25-10-8-7-9-11-25/h7-11,14-15,20-21,23,26-27,29-31H,12-13,16-19,22,24H2,1-6H3.

What are the key properties of tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 679.86 g/mol, XLogP of 8.96, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 176550597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).