(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 6-[[5-[[4-[[2-[[4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]hexanoate

C61H65N12O11+ — CID 166950608

About (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 6-[[5-[[4-[[2-[[4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]hexanoate

(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 6-[[5-[[4-[[2-[[4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]hexanoate (PubChem CID 166950608) has the molecular formula C61H65N12O11+ and a molecular weight of 1142.26 g/mol. Its IUPAC name is (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 6-[[5-[[4-[[2-[[4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]hexanoate.

Molecular Properties

• Compound Name: (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 6-[[5-[[4-[[2-[[4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]hexanoate
• PubChem CID: 166950608
• Molecular Formula: C61H65N12O11+
• Molecular Weight: 1142.26 g/mol
• Exact Mass: 1141.49
• IUPAC Name: (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 6-[[5-[[4-[[2-[[4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]hexanoate
• SMILES: COc1ccc2cc3[n+](cc2c1OC(=O)CCCCCNC(=O)c1cc(/N=N/c2ccc(COC(=O)N(C)CCN(C)C(=O)n4ccc5c(N(C)[C@@H]6CN(C(=O)CC#N)CC[C@@H]6C)ncnc54)cc2)ccc1O)CCc1cc2c(cc1-3)OCO2
• InChI: InChI=1S/C61H64N12O11/c1-38-19-24-72(54(75)18-22-62)34-49(38)70(4)57-44-21-26-73(58(44)65-36-64-57)60(78)68(2)27-28-69(3)61(79)81-35-39-10-13-42(14-11-39)66-67-43-15-16-50(74)46(31-43)59(77)63-23-8-6-7-9-55(76)84-56-47-33-71-25-20-41-30-52-53(83-37-82-52)32-45(41)48(71)29-40(47)12-17-51(56)80-5/h10-17,21,26,29-33,36,38,49H,6-9,18-20,23-25,27-28,34-35,37H2,1-5H3,(H-,63,66,74,77)/p+1/t38-,49+/m0/s1
• InChIKey: DNQXOEJWSBZDTJ-CSIALKNHSA-O
• XLogP: 8.60
• TPSA: 259.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.26
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 6-[[5-[[4-[[2-[[4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]hexanoate?

The IUPAC name of (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 6-[[5-[[4-[[2-[[4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]hexanoate (CID 166950608) is (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 6-[[5-[[4-[[2-[[4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]hexanoate.

What is the SMILES notation for (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 6-[[5-[[4-[[2-[[4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]hexanoate?

The canonical SMILES for (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 6-[[5-[[4-[[2-[[4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]hexanoate is COc1ccc2cc3[n+](cc2c1OC(=O)CCCCCNC(=O)c1cc(/N=N/c2ccc(COC(=O)N(C)CCN(C)C(=O)n4ccc5c(N(C)[C@@H]6CN(C(=O)CC#N)CC[C@@H]6C)ncnc54)cc2)ccc1O)CCc1cc2c(cc1-3)OCO2.

What is the InChIKey of (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 6-[[5-[[4-[[2-[[4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]hexanoate?

The InChIKey is DNQXOEJWSBZDTJ-CSIALKNHSA-O. The full InChI is InChI=1S/C61H64N12O11/c1-38-19-24-72(54(75)18-22-62)34-49(38)70(4)57-44-21-26-73(58(44)65-36-64-57)60(78)68(2)27-28-69(3)61(79)81-35-39-10-13-42(14-11-39)66-67-43-15-16-50(74)46(31-43)59(77)63-23-8-6-7-9-55(76)84-56-47-33-71-25-20-41-30-52-53(83-37-82-52)32-45(41)48(71)29-40(47)12-17-51(56)80-5/h10-17,21,26,29-33,36,38,49H,6-9,18-20,23-25,27-28,34-35,37H2,1-5H3,(H-,63,66,74,77)/p+1/t38-,49+/m0/s1.

What are the key properties of (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 6-[[5-[[4-[[2-[[4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]hexanoate?

(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 6-[[5-[[4-[[2-[[4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]hexanoate has a molecular weight of 1142.26 g/mol, XLogP of 8.60, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 6-[[5-[[4-[[2-[[4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]diazenyl]-2-hydroxybenzoyl]amino]hexanoate is sourced from PubChem (CID 166950608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).