1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

C51H76N8O8 — CID 174216706

About 1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 174216706) has the molecular formula C51H76N8O8 and a molecular weight of 929.22 g/mol. Its IUPAC name is 1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 174216706
• Molecular Formula: C51H76N8O8
• Molecular Weight: 929.22 g/mol
• Exact Mass: 928.58
• IUPAC Name: 1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• SMILES: CCn1c(-c2cc(N3CCN4CCCCC4C3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(N3CCCC(CC(NC(=O)OC(C)(C)C)C(=O)N4CCCC(C(=O)O)N4)C3)ccc21
• InChI: InChI=1S/C51H76N8O8/c1-10-58-44-19-18-36(56-21-13-15-35(30-56)25-43(53-49(64)67-50(4,5)6)47(61)59-22-14-17-42(54-59)48(62)63)26-39(44)41(28-51(7,8)32-66-34(3)60)46(58)40-27-38(29-52-45(40)33(2)65-9)57-24-23-55-20-12-11-16-37(55)31-57/h18-19,26-27,29,33,35,37,42-43,54H,10-17,20-25,28,30-32H2,1-9H3,(H,53,64)(H,62,63)/t33-,35?,37?,42?,43?/m0/s1
• InChIKey: AQQBHSAKVXDDPW-CDQCUHDPSA-N
• XLogP: 7.32
• TPSA: 171.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.22
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The IUPAC name of 1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (CID 174216706) is 1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

What is the SMILES notation for 1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The canonical SMILES for 1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is CCn1c(-c2cc(N3CCN4CCCCC4C3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(N3CCCC(CC(NC(=O)OC(C)(C)C)C(=O)N4CCCC(C(=O)O)N4)C3)ccc21.

What is the InChIKey of 1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The InChIKey is AQQBHSAKVXDDPW-CDQCUHDPSA-N. The full InChI is InChI=1S/C51H76N8O8/c1-10-58-44-19-18-36(56-21-13-15-35(30-56)25-43(53-49(64)67-50(4,5)6)47(61)59-22-14-17-42(54-59)48(62)63)26-39(44)41(28-51(7,8)32-66-34(3)60)46(58)40-27-38(29-52-45(40)33(2)65-9)57-24-23-55-20-12-11-16-37(55)31-57/h18-19,26-27,29,33,35,37,42-43,54H,10-17,20-25,28,30-32H2,1-9H3,(H,53,64)(H,62,63)/t33-,35?,37?,42?,43?/m0/s1.

What are the key properties of 1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 929.22 g/mol, XLogP of 7.32, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 174216706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).