2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

C53H64N10O10S2 — CID 171586656

About 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 171586656) has the molecular formula C53H64N10O10S2 and a molecular weight of 1065.29 g/mol. Its IUPAC name is 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-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-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• PubChem CID: 171586656
• Molecular Formula: C53H64N10O10S2
• Molecular Weight: 1065.29 g/mol
• Exact Mass: 1064.42
• IUPAC Name: 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-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]1CCCN1C1CC2(CCN(c3ccc(C(N)=O)c(N4c5cc6cc[nH]c6nc5O[C@@H]5COC[C@H]54)c3S(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@H](CN3CCN(S(=O)(=O)C(C)C)CC3)CO4)CC2)C1
• InChI: InChI=1S/C53H64N10O10S2/c1-32(2)75(69,70)60-21-19-58(20-22-60)28-35-29-72-45-25-37(24-42(63(65)66)47(45)56-35)74(67,68)49-41(59-17-13-53(14-18-59)26-36(27-53)61-16-6-9-40(61)38-8-5-4-7-33(38)3)11-10-39(50(54)64)48(49)62-43-23-34-12-15-55-51(34)57-52(43)73-46-31-71-30-44(46)62/h4-5,7-8,10-12,15,23-25,32,35-36,40,44,46,56H,6,9,13-14,16-22,26-31H2,1-3H3,(H2,54,64)(H,55,57)/t35-,40+,44-,46-/m1/s1
• InChIKey: VVDMNOKZWQDFPN-UBAZHTRHSA-N
• XLogP: 6.12
• TPSA: 239.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.29
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
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-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-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-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 171586656) is 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-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-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-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-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-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]1CCCN1C1CC2(CCN(c3ccc(C(N)=O)c(N4c5cc6cc[nH]c6nc5O[C@@H]5COC[C@H]54)c3S(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@H](CN3CCN(S(=O)(=O)C(C)C)CC3)CO4)CC2)C1.

What is the InChIKey of 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The InChIKey is VVDMNOKZWQDFPN-UBAZHTRHSA-N. The full InChI is InChI=1S/C53H64N10O10S2/c1-32(2)75(69,70)60-21-19-58(20-22-60)28-35-29-72-45-25-37(24-42(63(65)66)47(45)56-35)74(67,68)49-41(59-17-13-53(14-18-59)26-36(27-53)61-16-6-9-40(61)38-8-5-4-7-33(38)3)11-10-39(50(54)64)48(49)62-43-23-34-12-15-55-51(34)57-52(43)73-46-31-71-30-44(46)62/h4-5,7-8,10-12,15,23-25,32,35-36,40,44,46,56H,6,9,13-14,16-22,26-31H2,1-3H3,(H2,54,64)(H,55,57)/t35-,40+,44-,46-/m1/s1.

What are the key properties of 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-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 1065.29 g/mol, XLogP of 6.12, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-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 171586656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).