N-[3-nitroso-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide

C48H57N9O7S — CID 167047391

About N-[3-nitroso-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide

N-[3-nitroso-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide (PubChem CID 167047391) has the molecular formula C48H57N9O7S and a molecular weight of 904.11 g/mol. Its IUPAC name is N-[3-nitroso-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-nitroso-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide
• PubChem CID: 167047391
• Molecular Formula: C48H57N9O7S
• Molecular Weight: 904.11 g/mol
• Exact Mass: 903.41
• IUPAC Name: N-[3-nitroso-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide
• SMILES: CC(C)c1ccccc1C1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CN(C6COC6)CCO5)c(N=O)c4)c(Oc4cnc5[nH]ccc5c4)n3)CC2)C1
• InChI: InChI=1S/C48H57N9O7S/c1-31(2)38-6-3-4-7-39(38)43-8-5-17-57(43)33-24-48(25-33)14-18-55(19-15-48)44-12-10-40(47(52-44)64-35-22-32-13-16-49-45(32)51-26-35)46(58)54-65(60,61)37-9-11-41(42(23-37)53-59)50-27-36-28-56(20-21-63-36)34-29-62-30-34/h3-4,6-7,9-13,16,22-23,26,31,33-34,36,43,50H,5,8,14-15,17-21,24-25,27-30H2,1-2H3,(H,49,51)(H,54,58)
• InChIKey: SNGNLDQMDSYFKI-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 183.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.11
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[3-nitroso-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

The IUPAC name of N-[3-nitroso-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide (CID 167047391) is N-[3-nitroso-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-nitroso-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

The canonical SMILES for N-[3-nitroso-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide is CC(C)c1ccccc1C1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CN(C6COC6)CCO5)c(N=O)c4)c(Oc4cnc5[nH]ccc5c4)n3)CC2)C1.

What is the InChIKey of N-[3-nitroso-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

The InChIKey is SNGNLDQMDSYFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N9O7S/c1-31(2)38-6-3-4-7-39(38)43-8-5-17-57(43)33-24-48(25-33)14-18-55(19-15-48)44-12-10-40(47(52-44)64-35-22-32-13-16-49-45(32)51-26-35)46(58)54-65(60,61)37-9-11-41(42(23-37)53-59)50-27-36-28-56(20-21-63-36)34-29-62-30-34/h3-4,6-7,9-13,16,22-23,26,31,33-34,36,43,50H,5,8,14-15,17-21,24-25,27-30H2,1-2H3,(H,49,51)(H,54,58).

What are the key properties of N-[3-nitroso-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

N-[3-nitroso-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide has a molecular weight of 904.11 g/mol, XLogP of 7.49, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-nitroso-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-6-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 167047391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).