tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate

C42H48N8O6 — CID 147153011

About tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate

tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate (PubChem CID 147153011) has the molecular formula C42H48N8O6 and a molecular weight of 760.90 g/mol. Its IUPAC name is tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate
• PubChem CID: 147153011
• Molecular Formula: C42H48N8O6
• Molecular Weight: 760.90 g/mol
• Exact Mass: 760.37
• IUPAC Name: tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate
• SMILES: C[C@H]1CN(c2ccncc2CC(=O)c2nc3cc(N4CCOCC4)ccc3cc2NC(=O)OCc2ccccc2)C[C@@H](CC(=O)OC(C)(C)C)[C@H]1n1ccnn1
• InChI: InChI=1S/C42H48N8O6/c1-28-25-49(26-32(22-38(52)56-42(2,3)4)40(28)50-15-14-44-47-50)36-12-13-43-24-31(36)21-37(51)39-35(46-41(53)55-27-29-8-6-5-7-9-29)20-30-10-11-33(23-34(30)45-39)48-16-18-54-19-17-48/h5-15,20,23-24,28,32,40H,16-19,21-22,25-27H2,1-4H3,(H,46,53)/t28-,32+,40-/m0/s1
• InChIKey: BUIUHTOUVYOSIC-HEXSBTSBSA-N
• XLogP: 6.28
• TPSA: 153.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.90
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate (CID 147153011) is tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate is C[C@H]1CN(c2ccncc2CC(=O)c2nc3cc(N4CCOCC4)ccc3cc2NC(=O)OCc2ccccc2)C[C@@H](CC(=O)OC(C)(C)C)[C@H]1n1ccnn1.

What is the InChIKey of tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate?

The InChIKey is BUIUHTOUVYOSIC-HEXSBTSBSA-N. The full InChI is InChI=1S/C42H48N8O6/c1-28-25-49(26-32(22-38(52)56-42(2,3)4)40(28)50-15-14-44-47-50)36-12-13-43-24-31(36)21-37(51)39-35(46-41(53)55-27-29-8-6-5-7-9-29)20-30-10-11-33(23-34(30)45-39)48-16-18-54-19-17-48/h5-15,20,23-24,28,32,40H,16-19,21-22,25-27H2,1-4H3,(H,46,53)/t28-,32+,40-/m0/s1.

What are the key properties of tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate?

tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate has a molecular weight of 760.90 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate is sourced from PubChem (CID 147153011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).