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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

C54H66N10O11S2 — CID 164551144

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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 164551144) has the molecular formula C54H66N10O11S2 and a molecular weight of 1095.31 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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• PubChem CID: 164551144
• Molecular Formula: C54H66N10O11S2
• Molecular Weight: 1095.31 g/mol
• Exact Mass: 1094.44
• 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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• SMILES: Cc1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](CN4CCN(S(=O)(=O)C(C)C)CC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
• InChI: InChI=1S/C54H66N10O11S2/c1-34(2)77(70,71)61-19-17-59(18-20-61)30-37-31-74-48-27-40(26-45(64(66)67)50(48)56-37)76(68,69)58-52(65)42-9-8-38(25-44(42)63-43-11-22-72-33-49(43)75-53-46(63)24-36-10-14-55-51(36)57-53)60-15-12-54(13-16-60)28-39(29-54)62-21-23-73-32-47(62)41-7-5-4-6-35(41)3/h4-10,14,24-27,34,37,39,43,47,49,56H,11-13,15-23,28-33H2,1-3H3,(H,55,57)(H,58,65)/t37-,43-,47-,49-/m0/s1
• InChIKey: MVDMXGHJZGBLOJ-HDESQHRZSA-N
• XLogP: 5.94
• TPSA: 234.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.31
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 164551144) 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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is Cc1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](CN4CCN(S(=O)(=O)C(C)C)CC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The InChIKey is MVDMXGHJZGBLOJ-HDESQHRZSA-N. The full InChI is InChI=1S/C54H66N10O11S2/c1-34(2)77(70,71)61-19-17-59(18-20-61)30-37-31-74-48-27-40(26-45(64(66)67)50(48)56-37)76(68,69)58-52(65)42-9-8-38(25-44(42)63-43-11-22-72-33-49(43)75-53-46(63)24-36-10-14-55-51(36)57-53)60-15-12-54(13-16-60)28-39(29-54)62-21-23-73-32-47(62)41-7-5-4-6-35(41)3/h4-10,14,24-27,34,37,39,43,47,49,56H,11-13,15-23,28-33H2,1-3H3,(H,55,57)(H,58,65)/t37-,43-,47-,49-/m0/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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide has a molecular weight of 1095.31 g/mol, XLogP of 5.94, 12 rotatable bonds, 3 hydrogen bond donors, and 17 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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is sourced from PubChem (CID 164551144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).