4-[2-[(2R)-4-[(3S)-14,14-dimethyl-9-[(3S)-3-methylmorpholin-4-yl]-5,11-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-3-yl]-2-(2-propan-2-yloxyphenyl)piperazin-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)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

C71H87N11O13S — CID 175905432

About 4-[2-[(2R)-4-[(3S)-14,14-dimethyl-9-[(3S)-3-methylmorpholin-4-yl]-5,11-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-3-yl]-2-(2-propan-2-yloxyphenyl)piperazin-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)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

4-[2-[(2R)-4-[(3S)-14,14-dimethyl-9-[(3S)-3-methylmorpholin-4-yl]-5,11-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-3-yl]-2-(2-propan-2-yloxyphenyl)piperazin-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)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 175905432) has the molecular formula C71H87N11O13S and a molecular weight of 1334.61 g/mol. Its IUPAC name is 4-[2-[(2R)-4-[(3S)-14,14-dimethyl-9-[(3S)-3-methylmorpholin-4-yl]-5,11-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-3-yl]-2-(2-propan-2-yloxyphenyl)piperazin-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)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2R)-4-[(3S)-14,14-dimethyl-9-[(3S)-3-methylmorpholin-4-yl]-5,11-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-3-yl]-2-(2-propan-2-yloxyphenyl)piperazin-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)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• PubChem CID: 175905432
• Molecular Formula: C71H87N11O13S
• Molecular Weight: 1334.61 g/mol
• Exact Mass: 1333.62
• IUPAC Name: 4-[2-[(2R)-4-[(3S)-14,14-dimethyl-9-[(3S)-3-methylmorpholin-4-yl]-5,11-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-3-yl]-2-(2-propan-2-yloxyphenyl)piperazin-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)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• SMILES: CC(C)Oc1ccccc1[C@@H]1CN([C@@H]2COCc3nc(N4CCOC[C@@H]4C)c4c(c32)C(C)(C)CCO4)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCOCC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
• InChI: InChI=1S/C71H87N11O13S/c1-42(2)94-59-9-7-6-8-49(59)57-36-78(58-40-91-38-52-62(58)63-65(92-28-18-70(63,4)5)67(74-52)79-24-29-90-37-43(79)3)22-23-80(57)47-34-71(35-47)16-20-77(21-17-71)46-10-11-50(54(31-46)81-53-15-27-89-41-61(53)95-69-56(81)30-45-12-19-72-66(45)75-69)68(83)76-96(86,87)48-32-55(82(84)85)64-60(33-48)93-39-51(73-64)44-13-25-88-26-14-44/h6-12,19,30-33,42-44,47,51,53,57-58,61,73H,13-18,20-29,34-41H2,1-5H3,(H,72,75)(H,76,83)/t43-,51-,53-,57-,58+,61-/m0/s1
• InChIKey: HBOTVSRKZKIZIT-JAXQUIBHSA-N
• XLogP: 9.72
• TPSA: 250.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.61
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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-[(2R)-4-[(3S)-14,14-dimethyl-9-[(3S)-3-methylmorpholin-4-yl]-5,11-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-3-yl]-2-(2-propan-2-yloxyphenyl)piperazin-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)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The IUPAC name of 4-[2-[(2R)-4-[(3S)-14,14-dimethyl-9-[(3S)-3-methylmorpholin-4-yl]-5,11-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-3-yl]-2-(2-propan-2-yloxyphenyl)piperazin-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)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 175905432) is 4-[2-[(2R)-4-[(3S)-14,14-dimethyl-9-[(3S)-3-methylmorpholin-4-yl]-5,11-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-3-yl]-2-(2-propan-2-yloxyphenyl)piperazin-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)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

What is the SMILES notation for 4-[2-[(2R)-4-[(3S)-14,14-dimethyl-9-[(3S)-3-methylmorpholin-4-yl]-5,11-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-3-yl]-2-(2-propan-2-yloxyphenyl)piperazin-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)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The canonical SMILES for 4-[2-[(2R)-4-[(3S)-14,14-dimethyl-9-[(3S)-3-methylmorpholin-4-yl]-5,11-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-3-yl]-2-(2-propan-2-yloxyphenyl)piperazin-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)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is CC(C)Oc1ccccc1[C@@H]1CN([C@@H]2COCc3nc(N4CCOC[C@@H]4C)c4c(c32)C(C)(C)CCO4)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCOCC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1.

What is the InChIKey of 4-[2-[(2R)-4-[(3S)-14,14-dimethyl-9-[(3S)-3-methylmorpholin-4-yl]-5,11-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-3-yl]-2-(2-propan-2-yloxyphenyl)piperazin-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)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The InChIKey is HBOTVSRKZKIZIT-JAXQUIBHSA-N. The full InChI is InChI=1S/C71H87N11O13S/c1-42(2)94-59-9-7-6-8-49(59)57-36-78(58-40-91-38-52-62(58)63-65(92-28-18-70(63,4)5)67(74-52)79-24-29-90-37-43(79)3)22-23-80(57)47-34-71(35-47)16-20-77(21-17-71)46-10-11-50(54(31-46)81-53-15-27-89-41-61(53)95-69-56(81)30-45-12-19-72-66(45)75-69)68(83)76-96(86,87)48-32-55(82(84)85)64-60(33-48)93-39-51(73-64)44-13-25-88-26-14-44/h6-12,19,30-33,42-44,47,51,53,57-58,61,73H,13-18,20-29,34-41H2,1-5H3,(H,72,75)(H,76,83)/t43-,51-,53-,57-,58+,61-/m0/s1.

What are the key properties of 4-[2-[(2R)-4-[(3S)-14,14-dimethyl-9-[(3S)-3-methylmorpholin-4-yl]-5,11-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-3-yl]-2-(2-propan-2-yloxyphenyl)piperazin-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)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

4-[2-[(2R)-4-[(3S)-14,14-dimethyl-9-[(3S)-3-methylmorpholin-4-yl]-5,11-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-3-yl]-2-(2-propan-2-yloxyphenyl)piperazin-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)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide has a molecular weight of 1334.61 g/mol, XLogP of 9.72, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-4-[(3S)-14,14-dimethyl-9-[(3S)-3-methylmorpholin-4-yl]-5,11-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-3-yl]-2-(2-propan-2-yloxyphenyl)piperazin-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)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is sourced from PubChem (CID 175905432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).