4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

C54H64N10O8S — CID 164551272

About 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 164551272) has the molecular formula C54H64N10O8S and a molecular weight of 1013.23 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• PubChem CID: 164551272
• Molecular Formula: C54H64N10O8S
• Molecular Weight: 1013.23 g/mol
• Exact Mass: 1012.46
• IUPAC Name: 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• SMILES: CN1CCN(C[C@@H]2COc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCC6(CC5)CC(N5CCC[C@H]5c5ccccc5C5CC5)C6)cc4N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)cc([N+](=O)[O-])c3N2)CC1
• InChI: InChI=1S/C54H64N10O8S/c1-59-20-22-60(23-21-59)31-36-32-71-48-28-39(27-46(64(66)67)50(48)56-36)73(68,69)58-52(65)42-11-10-37(26-45(42)63-44-13-24-70-33-49(44)72-53-47(63)25-35-12-16-55-51(35)57-53)61-18-14-54(15-19-61)29-38(30-54)62-17-4-7-43(62)41-6-3-2-5-40(41)34-8-9-34/h2-3,5-6,10-12,16,25-28,34,36,38,43-44,49,56H,4,7-9,13-15,17-24,29-33H2,1H3,(H,55,57)(H,58,65)/t36-,43+,44+,49+/m1/s1
• InChIKey: VUKTWEQPZKRDGS-CEDATLRISA-N
• XLogP: 7.16
• TPSA: 190.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.23
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The IUPAC name of 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 164551272) is 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

What is the SMILES notation for 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The canonical SMILES for 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is CN1CCN(C[C@@H]2COc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCC6(CC5)CC(N5CCC[C@H]5c5ccccc5C5CC5)C6)cc4N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)cc([N+](=O)[O-])c3N2)CC1.

What is the InChIKey of 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The InChIKey is VUKTWEQPZKRDGS-CEDATLRISA-N. The full InChI is InChI=1S/C54H64N10O8S/c1-59-20-22-60(23-21-59)31-36-32-71-48-28-39(27-46(64(66)67)50(48)56-36)73(68,69)58-52(65)42-11-10-37(26-45(42)63-44-13-24-70-33-49(44)72-53-47(63)25-35-12-16-55-51(35)57-53)61-18-14-54(15-19-61)29-38(30-54)62-17-4-7-43(62)41-6-3-2-5-40(41)34-8-9-34/h2-3,5-6,10-12,16,25-28,34,36,38,43-44,49,56H,4,7-9,13-15,17-24,29-33H2,1H3,(H,55,57)(H,58,65)/t36-,43+,44+,49+/m1/s1.

What are the key properties of 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide has a molecular weight of 1013.23 g/mol, XLogP of 7.16, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is sourced from PubChem (CID 164551272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).