2-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C41H49N5O7S — CID 156538752

About 2-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 156538752) has the molecular formula C41H49N5O7S and a molecular weight of 755.94 g/mol. Its IUPAC name is 2-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 156538752
• Molecular Formula: C41H49N5O7S
• Molecular Weight: 755.94 g/mol
• Exact Mass: 755.34
• IUPAC Name: 2-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: C=C(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(N)=O)c(S(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCOCC4)CO5)c3)CC2)C1
• InChI: InChI=1S/C41H49N5O7S/c1-26(2)31-6-3-4-7-32(31)35-8-5-15-45(35)29-23-41(24-29)13-16-44(17-14-41)28-9-10-33(40(42)47)38(20-28)54(50,51)30-21-36(46(48)49)39-37(22-30)53-25-34(43-39)27-11-18-52-19-12-27/h3-4,6-7,9-10,20-22,27,29,34-35,43H,1,5,8,11-19,23-25H2,2H3,(H2,42,47)/t34-,35-/m0/s1
• InChIKey: CCRQHYVIKGAKBO-PXLJZGITSA-N
• XLogP: 6.75
• TPSA: 157.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.94
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 156538752) is 2-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is C=C(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(N)=O)c(S(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCOCC4)CO5)c3)CC2)C1.

What is the InChIKey of 2-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is CCRQHYVIKGAKBO-PXLJZGITSA-N. The full InChI is InChI=1S/C41H49N5O7S/c1-26(2)31-6-3-4-7-32(31)35-8-5-15-45(35)29-23-41(24-29)13-16-44(17-14-41)28-9-10-33(40(42)47)38(20-28)54(50,51)30-21-36(46(48)49)39-37(22-30)53-25-34(43-39)27-11-18-52-19-12-27/h3-4,6-7,9-10,20-22,27,29,34-35,43H,1,5,8,11-19,23-25H2,2H3,(H2,42,47)/t34-,35-/m0/s1.

What are the key properties of 2-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 755.94 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 156538752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).