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

C49H60N10O8S — CID 163272602

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

N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide (PubChem CID 163272602) has the molecular formula C49H60N10O8S and a molecular weight of 949.15 g/mol. Its IUPAC name is N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide
• PubChem CID: 163272602
• Molecular Formula: C49H60N10O8S
• Molecular Weight: 949.15 g/mol
• Exact Mass: 948.43
• IUPAC Name: N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide
• SMILES: CC(C)c1ccccc1C1CCCN1C1CC2(CCN(c3cnc(C(=O)NS(=O)(=O)c4ccc(NCC5CN(C(=O)CN(C)C)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C49H60N10O8S/c1-32(2)39-8-5-6-9-40(39)42-10-7-17-58(42)35-25-49(26-35)14-18-56(19-15-49)34-23-44(67-36-22-33-13-16-50-47(33)53-28-36)46(52-27-34)48(61)54-68(64,65)38-11-12-41(43(24-38)59(62)63)51-29-37-30-57(20-21-66-37)45(60)31-55(3)4/h5-6,8-9,11-13,16,22-24,27-28,32,35,37,42,51H,7,10,14-15,17-21,25-26,29-31H2,1-4H3,(H,50,53)(H,54,61)
• InChIKey: OYZLPVRTMNEOFU-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 208.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.15
LogP ≤ 5	6.69
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-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide?

The IUPAC name of N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide (CID 163272602) is N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide.

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

The canonical SMILES for N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide is CC(C)c1ccccc1C1CCCN1C1CC2(CCN(c3cnc(C(=O)NS(=O)(=O)c4ccc(NCC5CN(C(=O)CN(C)C)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

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

The InChIKey is OYZLPVRTMNEOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N10O8S/c1-32(2)39-8-5-6-9-40(39)42-10-7-17-58(42)35-25-49(26-35)14-18-56(19-15-49)34-23-44(67-36-22-33-13-16-50-47(33)53-28-36)46(52-27-34)48(61)54-68(64,65)38-11-12-41(43(24-38)59(62)63)51-29-37-30-57(20-21-66-37)45(60)31-55(3)4/h5-6,8-9,11-13,16,22-24,27-28,32,35,37,42,51H,7,10,14-15,17-21,25-26,29-31H2,1-4H3,(H,50,53)(H,54,61).

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

N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide has a molecular weight of 949.15 g/mol, XLogP of 6.69, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide is sourced from PubChem (CID 163272602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).