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]-4-[2-[(2S)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C66H81N11O11S — CID 168954466

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]-4-[2-[(2S)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

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]-4-[2-[(2S)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 168954466) has the molecular formula C66H81N11O11S and a molecular weight of 1236.51 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]-4-[2-[(2S)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

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]-4-[2-[(2S)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 168954466
• Molecular Formula: C66H81N11O11S
• Molecular Weight: 1236.51 g/mol
• Exact Mass: 1235.58
• 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]-4-[2-[(2S)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• SMILES: COc1c(N2CCOCC2)ncc2c1CCC[C@@H]2N1CCN(C2CC3(CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(N5c6cc7cc[nH]c7nc6O[C@H]6COCC[C@@H]65)c4)CC3)C2)[C@@H](c2ccccc2OC(C)C)C1
• InChI: InChI=1S/C66H81N11O11S/c1-42(2)87-59-10-5-4-7-49(59)58-40-74(53-9-6-8-48-51(53)39-69-63(61(48)83-3)73-26-31-85-32-27-73)24-25-75(58)46-36-66(37-46)19-22-72(23-20-66)45-11-13-50(55(34-45)76-54-18-30-86-41-60(54)88-65-57(76)33-44-15-21-67-62(44)70-65)64(78)71-89(81,82)47-12-14-52(56(35-47)77(79)80)68-38-43-16-28-84-29-17-43/h4-5,7,10-15,21,33-35,39,42-43,46,53-54,58,60,68H,6,8-9,16-20,22-32,36-38,40-41H2,1-3H3,(H,67,70)(H,71,78)/t53-,54-,58+,60-/m0/s1
• InChIKey: JIOXDKLRQWHEDW-JMZPRYCZSA-N
• XLogP: 9.33
• TPSA: 231.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.51
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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]-4-[2-[(2S)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

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]-4-[2-[(2S)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 168954466) 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]-4-[2-[(2S)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

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]-4-[2-[(2S)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

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]-4-[2-[(2S)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is COc1c(N2CCOCC2)ncc2c1CCC[C@@H]2N1CCN(C2CC3(CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(N5c6cc7cc[nH]c7nc6O[C@H]6COCC[C@@H]65)c4)CC3)C2)[C@@H](c2ccccc2OC(C)C)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]-4-[2-[(2S)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The InChIKey is JIOXDKLRQWHEDW-JMZPRYCZSA-N. The full InChI is InChI=1S/C66H81N11O11S/c1-42(2)87-59-10-5-4-7-49(59)58-40-74(53-9-6-8-48-51(53)39-69-63(61(48)83-3)73-26-31-85-32-27-73)24-25-75(58)46-36-66(37-46)19-22-72(23-20-66)45-11-13-50(55(34-45)76-54-18-30-86-41-60(54)88-65-57(76)33-44-15-21-67-62(44)70-65)64(78)71-89(81,82)47-12-14-52(56(35-47)77(79)80)68-38-43-16-28-84-29-17-43/h4-5,7,10-15,21,33-35,39,42-43,46,53-54,58,60,68H,6,8-9,16-20,22-32,36-38,40-41H2,1-3H3,(H,67,70)(H,71,78)/t53-,54-,58+,60-/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]-4-[2-[(2S)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

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]-4-[2-[(2S)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 1236.51 g/mol, XLogP of 9.33, 16 rotatable bonds, 3 hydrogen bond donors, and 19 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]-4-[2-[(2S)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 168954466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).