tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate

C40H46N4O5 — CID 159012840

About tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate (PubChem CID 159012840) has the molecular formula C40H46N4O5 and a molecular weight of 662.83 g/mol. Its IUPAC name is tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate
• PubChem CID: 159012840
• Molecular Formula: C40H46N4O5
• Molecular Weight: 662.83 g/mol
• Exact Mass: 662.35
• IUPAC Name: tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc2c(C3CC3)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1
• InChI: InChI=1S/C40H46N4O5/c1-39(2,3)48-37(46)42-32-16-14-28(26-10-8-7-9-11-26)22-30(32)24-34(45)31-23-29-15-17-33(35(27-12-13-27)36(29)41-25-31)43-18-20-44(21-19-43)38(47)49-40(4,5)6/h7-11,14-17,22-23,25,27H,12-13,18-21,24H2,1-6H3,(H,42,46)
• InChIKey: KIKFNOYBQZQMPN-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.83
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate (CID 159012840) is tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc2c(C3CC3)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.

What is the InChIKey of tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate?

The InChIKey is KIKFNOYBQZQMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O5/c1-39(2,3)48-37(46)42-32-16-14-28(26-10-8-7-9-11-26)22-30(32)24-34(45)31-23-29-15-17-33(35(27-12-13-27)36(29)41-25-31)43-18-20-44(21-19-43)38(47)49-40(4,5)6/h7-11,14-17,22-23,25,27H,12-13,18-21,24H2,1-6H3,(H,42,46).

What are the key properties of tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate?

tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate has a molecular weight of 662.83 g/mol, XLogP of 8.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 159012840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).