N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C42H45N7O7S — CID 149127499

About N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 149127499) has the molecular formula C42H45N7O7S and a molecular weight of 791.93 g/mol. Its IUPAC name is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 149127499
• Molecular Formula: C42H45N7O7S
• Molecular Weight: 791.93 g/mol
• Exact Mass: 791.31
• IUPAC Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(C2=CCN(CC3CCCN3c3ccccc3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C42H45N7O7S/c50-42(46-57(53,54)36-9-11-38(39(25-36)49(51)52)44-26-29-15-21-55-22-16-29)37-10-8-31(24-40(37)56-35-23-32-12-17-43-41(32)45-27-35)30-13-19-47(20-14-30)28-34-7-4-18-48(34)33-5-2-1-3-6-33/h1-3,5-6,8-13,17,23-25,27,29,34,44H,4,7,14-16,18-22,26,28H2,(H,43,45)(H,46,50)
• InChIKey: RBELSJJQBTVZSR-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 172.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.93
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 149127499) is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(C2=CCN(CC3CCCN3c3ccccc3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is RBELSJJQBTVZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N7O7S/c50-42(46-57(53,54)36-9-11-38(39(25-36)49(51)52)44-26-29-15-21-55-22-16-29)37-10-8-31(24-40(37)56-35-23-32-12-17-43-41(32)45-27-35)30-13-19-47(20-14-30)28-34-7-4-18-48(34)33-5-2-1-3-6-33/h1-3,5-6,8-13,17,23-25,27,29,34,44H,4,7,14-16,18-22,26,28H2,(H,43,45)(H,46,50).

What are the key properties of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 791.93 g/mol, XLogP of 6.98, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 149127499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).