N-[4-(1,4-dioxan-2-ylmethoxy)-3-nitrophenyl]sulfanyl-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)-1,2-dihydropyridine-2-carboxamide

C45H53N7O7S — CID 167047509

About N-[4-(1,4-dioxan-2-ylmethoxy)-3-nitrophenyl]sulfanyl-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)-1,2-dihydropyridine-2-carboxamide

N-[4-(1,4-dioxan-2-ylmethoxy)-3-nitrophenyl]sulfanyl-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)-1,2-dihydropyridine-2-carboxamide (PubChem CID 167047509) has the molecular formula C45H53N7O7S and a molecular weight of 836.03 g/mol. Its IUPAC name is N-[4-(1,4-dioxan-2-ylmethoxy)-3-nitrophenyl]sulfanyl-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)-1,2-dihydropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1,4-dioxan-2-ylmethoxy)-3-nitrophenyl]sulfanyl-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)-1,2-dihydropyridine-2-carboxamide
• PubChem CID: 167047509
• Molecular Formula: C45H53N7O7S
• Molecular Weight: 836.03 g/mol
• Exact Mass: 835.37
• IUPAC Name: N-[4-(1,4-dioxan-2-ylmethoxy)-3-nitrophenyl]sulfanyl-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)-1,2-dihydropyridine-2-carboxamide
• SMILES: CC(C)c1ccccc1C1CCCN1C1CC2(CCN(C3=CNC(C(=O)NSc4ccc(OCC5COCCO5)c([N+](=O)[O-])c4)C(Oc4cnc5[nH]ccc5c4)=C3)CC2)C1
• InChI: InChI=1S/C45H53N7O7S/c1-29(2)36-6-3-4-7-37(36)38-8-5-15-51(38)32-23-45(24-32)12-16-50(17-13-45)31-21-41(59-33-20-30-11-14-46-43(30)48-26-33)42(47-25-31)44(53)49-60-35-9-10-40(39(22-35)52(54)55)58-28-34-27-56-18-19-57-34/h3-4,6-7,9-11,14,20-22,25-26,29,32,34,38,42,47H,5,8,12-13,15-19,23-24,27-28H2,1-2H3,(H,46,48)(H,49,53)
• InChIKey: YEXPNYZRRGTAMN-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 156.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.03
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,4-dioxan-2-ylmethoxy)-3-nitrophenyl]sulfanyl-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)-1,2-dihydropyridine-2-carboxamide?

The IUPAC name of N-[4-(1,4-dioxan-2-ylmethoxy)-3-nitrophenyl]sulfanyl-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)-1,2-dihydropyridine-2-carboxamide (CID 167047509) is N-[4-(1,4-dioxan-2-ylmethoxy)-3-nitrophenyl]sulfanyl-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)-1,2-dihydropyridine-2-carboxamide.

What is the SMILES notation for N-[4-(1,4-dioxan-2-ylmethoxy)-3-nitrophenyl]sulfanyl-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)-1,2-dihydropyridine-2-carboxamide?

The canonical SMILES for N-[4-(1,4-dioxan-2-ylmethoxy)-3-nitrophenyl]sulfanyl-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)-1,2-dihydropyridine-2-carboxamide is CC(C)c1ccccc1C1CCCN1C1CC2(CCN(C3=CNC(C(=O)NSc4ccc(OCC5COCCO5)c([N+](=O)[O-])c4)C(Oc4cnc5[nH]ccc5c4)=C3)CC2)C1.

What is the InChIKey of N-[4-(1,4-dioxan-2-ylmethoxy)-3-nitrophenyl]sulfanyl-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)-1,2-dihydropyridine-2-carboxamide?

The InChIKey is YEXPNYZRRGTAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N7O7S/c1-29(2)36-6-3-4-7-37(36)38-8-5-15-51(38)32-23-45(24-32)12-16-50(17-13-45)31-21-41(59-33-20-30-11-14-46-43(30)48-26-33)42(47-25-31)44(53)49-60-35-9-10-40(39(22-35)52(54)55)58-28-34-27-56-18-19-57-34/h3-4,6-7,9-11,14,20-22,25-26,29,32,34,38,42,47H,5,8,12-13,15-19,23-24,27-28H2,1-2H3,(H,46,48)(H,49,53).

What are the key properties of N-[4-(1,4-dioxan-2-ylmethoxy)-3-nitrophenyl]sulfanyl-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)-1,2-dihydropyridine-2-carboxamide?

N-[4-(1,4-dioxan-2-ylmethoxy)-3-nitrophenyl]sulfanyl-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)-1,2-dihydropyridine-2-carboxamide has a molecular weight of 836.03 g/mol, XLogP of 7.37, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,4-dioxan-2-ylmethoxy)-3-nitrophenyl]sulfanyl-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)-1,2-dihydropyridine-2-carboxamide is sourced from PubChem (CID 167047509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).