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

C51H58N8O9S — CID 156538485

About 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

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 (PubChem CID 156538485) has the molecular formula C51H58N8O9S and a molecular weight of 959.14 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 156538485
• Molecular Formula: C51H58N8O9S
• Molecular Weight: 959.14 g/mol
• Exact Mass: 958.40
• IUPAC Name: 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
• SMILES: C=C(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H]([C@H]4CN(C6COC6)[C@H](C)CO4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C51H58N8O9S/c1-31(2)39-7-4-5-8-40(39)43-9-6-16-57(43)35-23-51(24-35)13-17-56(18-14-51)34-10-11-41(45(20-34)68-37-19-33-12-15-52-49(33)53-25-37)50(60)55-69(63,64)38-21-44(59(61)62)48-46(22-38)67-30-42(54-48)47-26-58(32(3)27-66-47)36-28-65-29-36/h4-5,7-8,10-12,15,19-22,25,32,35-36,42-43,47,54H,1,6,9,13-14,16-18,23-24,26-30H2,2-3H3,(H,52,53)(H,55,60)/t32-,42-,43+,47-/m1/s1
• InChIKey: AGQMZNOPFMKDAK-BQDRKFSFSA-N
• XLogP: 7.66
• TPSA: 193.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.14
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H]([C@H]4CN(C6COC6)[C@H](C)CO4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

What is the InChIKey of 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?

The InChIKey is AGQMZNOPFMKDAK-BQDRKFSFSA-N. The full InChI is InChI=1S/C51H58N8O9S/c1-31(2)39-7-4-5-8-40(39)43-9-6-16-57(43)35-23-51(24-35)13-17-56(18-14-51)34-10-11-41(45(20-34)68-37-19-33-12-15-52-49(33)53-25-37)50(60)55-69(63,64)38-21-44(59(61)62)48-46(22-38)67-30-42(54-48)47-26-58(32(3)27-66-47)36-28-65-29-36/h4-5,7-8,10-12,15,19-22,25,32,35-36,42-43,47,54H,1,6,9,13-14,16-18,23-24,26-30H2,2-3H3,(H,52,53)(H,55,60)/t32-,42-,43+,47-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 959.14 g/mol, XLogP of 7.66, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 156538485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).