2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C55H67N9O10S — CID 171586788

About 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 171586788) has the molecular formula C55H67N9O10S and a molecular weight of 1046.26 g/mol. Its IUPAC name is 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 171586788
• Molecular Formula: C55H67N9O10S
• Molecular Weight: 1046.26 g/mol
• Exact Mass: 1045.47
• IUPAC Name: 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(N)=O)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3S(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@H](CN3CCC(C)(O)CC3)CO4)CC2)C1
• InChI: InChI=1S/C55H67N9O10S/c1-33(2)38-6-4-5-7-39(38)45-31-72-23-21-62(45)36-27-55(28-36)14-19-61(20-15-55)42-9-8-40(51(56)65)49(63-41-11-22-71-32-47(41)74-53-44(63)24-34-10-16-57-52(34)59-53)50(42)75(69,70)37-25-43(64(67)68)48-46(26-37)73-30-35(58-48)29-60-17-12-54(3,66)13-18-60/h4-10,16,24-26,33,35-36,41,45,47,58,66H,11-15,17-23,27-32H2,1-3H3,(H2,56,65)(H,57,59)/t35-,41+,45+,47+/m1/s1
• InChIKey: RUIHNSAIGDTVDH-VYJHIIRYSA-N
• XLogP: 7.06
• TPSA: 231.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.26
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 171586788) is 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(N)=O)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3S(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@H](CN3CCC(C)(O)CC3)CO4)CC2)C1.

What is the InChIKey of 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is RUIHNSAIGDTVDH-VYJHIIRYSA-N. The full InChI is InChI=1S/C55H67N9O10S/c1-33(2)38-6-4-5-7-39(38)45-31-72-23-21-62(45)36-27-55(28-36)14-19-61(20-15-55)42-9-8-40(51(56)65)49(63-41-11-22-71-32-47(41)74-53-44(63)24-34-10-16-57-52(34)59-53)50(42)75(69,70)37-25-43(64(67)68)48-46(26-37)73-30-35(58-48)29-60-17-12-54(3,66)13-18-60/h4-10,16,24-26,33,35-36,41,45,47,58,66H,11-15,17-23,27-32H2,1-3H3,(H2,56,65)(H,57,59)/t35-,41+,45+,47+/m1/s1.

What are the key properties of 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 1046.26 g/mol, XLogP of 7.06, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-3-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 171586788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).