2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide

C53H61N9O10S — CID 164551371

IUPAC2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
SMILESCC(C)c1ccccc1[C@@H]1CCCN1C1CC2(C1)CN(c1ccc(C(=O)NS(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@@H](C3CN(C5COC5)[C@H](C)CO3)CO4)c(N3c4cc5cc[nH]c5nc4O[C@H]4COC[C@@H]43)c1)C2
InChIInChI=1S/C53H61N9O10S/c1-30(2)37-7-4-5-8-38(37)41-9-6-14-59(41)34-19-53(20-34)28-58(29-53)33-10-11-39(42(16-33)61-44-15-32-12-13-54-50(32)56-52(44)72-48-27-69-26-45(48)61)51(63)57-73(66,67)36-17-43(62(64)65)49-46(18-36)71-25-40(55-49)47-21-60(31(3)22-70-47)35-23-68-24-35/h4-5,7-8,10-13,15-18,30-31,34-35,40-41,45,47-48,55H,6,9,14,19-29H2,1-3H3,(H,54,56)(H,57,63)/t31-,40-,41+,45+,47?,48+/m1/s1
InChIKeyGHTTWMLBIKOGSY-DFBZFKPSSA-N
MW1016.19 g/mol
LogP6.48
Rot. Bonds11

About 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide

2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide (PubChem CID 164551371) has the molecular formula C53H61N9O10S and a molecular weight of 1016.19 g/mol. Its IUPAC name is 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide.

Molecular Properties

Compound Name2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
PubChem CID164551371
Molecular FormulaC53H61N9O10S
Molecular Weight1016.19 g/mol
Exact Mass1015.43
IUPAC Name2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
SMILESCC(C)c1ccccc1[C@@H]1CCCN1C1CC2(C1)CN(c1ccc(C(=O)NS(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@@H](C3CN(C5COC5)[C@H](C)CO3)CO4)c(N3c4cc5cc[nH]c5nc4O[C@H]4COC[C@@H]43)c1)C2
InChIInChI=1S/C53H61N9O10S/c1-30(2)37-7-4-5-8-38(37)41-9-6-14-59(41)34-19-53(20-34)28-58(29-53)33-10-11-39(42(16-33)61-44-15-32-12-13-54-50(32)56-52(44)72-48-27-69-26-45(48)61)51(63)57-73(66,67)36-17-43(62(64)65)49-46(18-36)71-25-40(55-49)47-21-60(31(3)22-70-47)35-23-68-24-35/h4-5,7-8,10-13,15-18,30-31,34-35,40-41,45,47-48,55H,6,9,14,19-29H2,1-3H3,(H,54,56)(H,57,63)/t31-,40-,41+,45+,47?,48+/m1/s1
InChIKeyGHTTWMLBIKOGSY-DFBZFKPSSA-N
XLogP6.48
TPSA206.20 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.19
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide with MolForge

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Related Compounds

2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
CID 174234604
2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 164551362
2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
CID 156539052
2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 164551514
2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
CID 164551343
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]-N-[[(3R)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 174234735
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]-N-[[(3R)-3-(4-fluorooxan-4-yl)-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 164551162
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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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 174234825
3-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(11S,15R)-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-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 171586864
4-[2-[(2S)-5,5-difluoro-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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]-N-[[(3S)-3-(4-fluorooxan-4-yl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
CID 164551519
N-[[(3R)-3-[(2R,5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 156538485
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]-N-[[(3R)-3-[(4-hydroxy-4-methylcyclohexyl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-yloxyphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 174234569

Frequently Asked Questions

What is the IUPAC name of 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide?
The IUPAC name of 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide (CID 164551371) is 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide.
What is the SMILES notation for 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide?
The canonical SMILES for 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide is CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(C1)CN(c1ccc(C(=O)NS(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@@H](C3CN(C5COC5)[C@H](C)CO3)CO4)c(N3c4cc5cc[nH]c5nc4O[C@H]4COC[C@@H]43)c1)C2.
What is the InChIKey of 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide?
The InChIKey is GHTTWMLBIKOGSY-DFBZFKPSSA-N. The full InChI is InChI=1S/C53H61N9O10S/c1-30(2)37-7-4-5-8-38(37)41-9-6-14-59(41)34-19-53(20-34)28-58(29-53)33-10-11-39(42(16-33)61-44-15-32-12-13-54-50(32)56-52(44)72-48-27-69-26-45(48)61)51(63)57-73(66,67)36-17-43(62(64)65)49-46(18-36)71-25-40(55-49)47-21-60(31(3)22-70-47)35-23-68-24-35/h4-5,7-8,10-13,15-18,30-31,34-35,40-41,45,47-48,55H,6,9,14,19-29H2,1-3H3,(H,54,56)(H,57,63)/t31-,40-,41+,45+,47?,48+/m1/s1.
What are the key properties of 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide?
2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide has a molecular weight of 1016.19 g/mol, XLogP of 6.48, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[[(3R)-3-[(5R)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide is sourced from PubChem (CID 164551371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).