N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[7-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,7-diazaspiro[3.4]octan-2-yl]benzamide

C42H45N7O7S — CID 171768899

About N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[7-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,7-diazaspiro[3.4]octan-2-yl]benzamide

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[7-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,7-diazaspiro[3.4]octan-2-yl]benzamide (PubChem CID 171768899) 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-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[7-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,7-diazaspiro[3.4]octan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[7-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,7-diazaspiro[3.4]octan-2-yl]benzamide
• PubChem CID: 171768899
• Molecular Formula: C42H45N7O7S
• Molecular Weight: 791.93 g/mol
• Exact Mass: 791.31
• IUPAC Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[7-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,7-diazaspiro[3.4]octan-2-yl]benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC3(CCN(C4CCCc5ccccc54)C3)C2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C42H45N7O7S/c50-41(46-57(53,54)33-9-11-36(38(22-33)49(51)52)44-23-28-13-18-55-19-14-28)35-10-8-31(21-39(35)56-32-20-30-12-16-43-40(30)45-24-32)48-26-42(27-48)15-17-47(25-42)37-7-3-5-29-4-1-2-6-34(29)37/h1-2,4,6,8-12,16,20-22,24,28,37,44H,3,5,7,13-15,17-19,23,25-27H2,(H,43,45)(H,46,50)
• InChIKey: FXOOISDEYJJKON-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 172.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.93
LogP ≤ 5	6.81
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-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[7-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,7-diazaspiro[3.4]octan-2-yl]benzamide?

The IUPAC name of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[7-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,7-diazaspiro[3.4]octan-2-yl]benzamide (CID 171768899) is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[7-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,7-diazaspiro[3.4]octan-2-yl]benzamide.

What is the SMILES notation for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[7-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,7-diazaspiro[3.4]octan-2-yl]benzamide?

The canonical SMILES for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[7-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,7-diazaspiro[3.4]octan-2-yl]benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC3(CCN(C4CCCc5ccccc54)C3)C2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[7-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,7-diazaspiro[3.4]octan-2-yl]benzamide?

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

What are the key properties of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[7-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,7-diazaspiro[3.4]octan-2-yl]benzamide?

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[7-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,7-diazaspiro[3.4]octan-2-yl]benzamide has a molecular weight of 791.93 g/mol, XLogP of 6.81, 11 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-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[7-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,7-diazaspiro[3.4]octan-2-yl]benzamide is sourced from PubChem (CID 171768899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).