tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-hydroxyphenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C48H61N7O7 — CID 170962114

About tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-hydroxyphenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-hydroxyphenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 170962114) has the molecular formula C48H61N7O7 and a molecular weight of 848.06 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-hydroxyphenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-hydroxyphenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 170962114
• Molecular Formula: C48H61N7O7
• Molecular Weight: 848.06 g/mol
• Exact Mass: 847.46
• IUPAC Name: tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-hydroxyphenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4cccc(O)c4)c4cc(-c5cn(C)c(=O)c6[nH]ccc56)ccc4n3)CC2)[C@@H](C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C48H61N7O7/c1-30-27-55(46(58)62-47(3,4)5)31(2)26-54(30)34-18-21-53(22-19-34)45-50-40-16-13-32(39-28-52(6)44(57)42-37(39)17-20-49-42)24-38(40)43(51-45)48(61-36-14-15-36,33-10-9-11-35(56)25-33)29-60-41-12-7-8-23-59-41/h9-11,13,16-17,20,24-25,28,30-31,34,36,41,49,56H,7-8,12,14-15,18-19,21-23,26-27,29H2,1-6H3/t30-,31+,41?,48?/m0/s1
• InChIKey: YXRGLKFFIUBIAJ-WLJVDIQMSA-N
• XLogP: 7.45
• TPSA: 147.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.06
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-hydroxyphenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-hydroxyphenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 170962114) is tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-hydroxyphenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-hydroxyphenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-hydroxyphenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4cccc(O)c4)c4cc(-c5cn(C)c(=O)c6[nH]ccc56)ccc4n3)CC2)[C@@H](C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-hydroxyphenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is YXRGLKFFIUBIAJ-WLJVDIQMSA-N. The full InChI is InChI=1S/C48H61N7O7/c1-30-27-55(46(58)62-47(3,4)5)31(2)26-54(30)34-18-21-53(22-19-34)45-50-40-16-13-32(39-28-52(6)44(57)42-37(39)17-20-49-42)24-38(40)43(51-45)48(61-36-14-15-36,33-10-9-11-35(56)25-33)29-60-41-12-7-8-23-59-41/h9-11,13,16-17,20,24-25,28,30-31,34,36,41,49,56H,7-8,12,14-15,18-19,21-23,26-27,29H2,1-6H3/t30-,31+,41?,48?/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-hydroxyphenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-hydroxyphenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 848.06 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-hydroxyphenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 170962114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).