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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C57H71N9O10S — CID 168954615

About 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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168954615) has the molecular formula C57H71N9O10S and a molecular weight of 1074.31 g/mol. Its IUPAC name is 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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168954615
• Molecular Formula: C57H71N9O10S
• Molecular Weight: 1074.31 g/mol
• Exact Mass: 1073.50
• IUPAC Name: 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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)Oc1ccccc1[C@H]1CN(C2CCOCC2)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
• InChI: InChI=1S/C57H71N9O10S/c1-37(2)75-52-6-4-3-5-44(52)51-35-63(40-14-26-73-27-15-40)22-23-64(51)42-32-57(33-42)17-20-62(21-18-57)41-7-9-45(48(30-41)65-47-16-28-74-36-53(47)76-56-50(65)29-39-11-19-58-54(39)60-56)55(67)61-77(70,71)43-8-10-46(49(31-43)66(68)69)59-34-38-12-24-72-25-13-38/h3-11,19,29-31,37-38,40,42,47,51,53,59H,12-18,20-28,32-36H2,1-2H3,(H,58,60)(H,61,67)/t47-,51+,53-/m0/s1
• InChIKey: QGEUXJSYAIYXCI-FQKBMHQKSA-N
• XLogP: 8.19
• TPSA: 206.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.31
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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,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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 168954615) is 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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is CC(C)Oc1ccccc1[C@H]1CN(C2CCOCC2)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1.

What is the InChIKey of 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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is QGEUXJSYAIYXCI-FQKBMHQKSA-N. The full InChI is InChI=1S/C57H71N9O10S/c1-37(2)75-52-6-4-3-5-44(52)51-35-63(40-14-26-73-27-15-40)22-23-64(51)42-32-57(33-42)17-20-62(21-18-57)41-7-9-45(48(30-41)65-47-16-28-74-36-53(47)76-56-50(65)29-39-11-19-58-54(39)60-56)55(67)61-77(70,71)43-8-10-46(49(31-43)66(68)69)59-34-38-12-24-72-25-13-38/h3-11,19,29-31,37-38,40,42,47,51,53,59H,12-18,20-28,32-36H2,1-2H3,(H,58,60)(H,61,67)/t47-,51+,53-/m0/s1.

What are the key properties of 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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 1074.31 g/mol, XLogP of 8.19, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168954615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).