[2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate

C70H83N9O10 — CID 163120975

About [2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate

[2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate (PubChem CID 163120975) has the molecular formula C70H83N9O10 and a molecular weight of 1210.49 g/mol. Its IUPAC name is [2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
• PubChem CID: 163120975
• Molecular Formula: C70H83N9O10
• Molecular Weight: 1210.49 g/mol
• Exact Mass: 1209.63
• IUPAC Name: [2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
• SMILES: CC(=O)OC1CC(c2cc(O)c(O)c(OCCc3cccnc3)c2)OC(C23CC#CC4CCCCC4NC(O)C4C(n5cc6cc[nH]c6c5)N=C(NC5CCC6CCC5(CC5=CCNC(N)=C5)C6O)NC45CCCC(Oc4cc(ccc4O)C2)C5C#CC3)C1
• InChI: InChI=1S/C70H83N9O10/c1-41(80)87-49-34-56(48-32-54(82)63(83)58(33-48)86-29-21-42-8-7-26-72-38-42)89-60(35-49)68-22-4-10-45-9-2-3-12-51(45)75-66(85)62-65(79-39-47-20-28-73-52(47)40-79)77-67(76-59-17-15-46-18-25-69(59,64(46)84)37-44-19-27-74-61(71)31-44)78-70(62)24-6-13-55(50(70)11-5-23-68)88-57-30-43(36-68)14-16-53(57)81/h7-8,14,16,19-20,26,28,30-33,38-40,45-46,49-51,55-56,59-60,62,64-66,73-75,81-85H,2-3,6,9,12-13,15,17-18,21-25,27,29,34-37,71H2,1H3,(H2,76,77,78)
• InChIKey: BNARLCIUZDRVOI-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 275.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1210.49
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?

The IUPAC name of [2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate (CID 163120975) is [2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate.

What is the SMILES notation for [2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?

The canonical SMILES for [2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate is CC(=O)OC1CC(c2cc(O)c(O)c(OCCc3cccnc3)c2)OC(C23CC#CC4CCCCC4NC(O)C4C(n5cc6cc[nH]c6c5)N=C(NC5CCC6CCC5(CC5=CCNC(N)=C5)C6O)NC45CCCC(Oc4cc(ccc4O)C2)C5C#CC3)C1.

What is the InChIKey of [2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?

The InChIKey is BNARLCIUZDRVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H83N9O10/c1-41(80)87-49-34-56(48-32-54(82)63(83)58(33-48)86-29-21-42-8-7-26-72-38-42)89-60(35-49)68-22-4-10-45-9-2-3-12-51(45)75-66(85)62-65(79-39-47-20-28-73-52(47)40-79)77-67(76-59-17-15-46-18-25-69(59,64(46)84)37-44-19-27-74-61(71)31-44)78-70(62)24-6-13-55(50(70)11-5-23-68)88-57-30-43(36-68)14-16-53(57)81/h7-8,14,16,19-20,26,28,30-33,38-40,45-46,49-51,55-56,59-60,62,64-66,73-75,81-85H,2-3,6,9,12-13,15,17-18,21-25,27,29,34-37,71H2,1H3,(H2,76,77,78).

What are the key properties of [2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?

[2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate has a molecular weight of 1210.49 g/mol, XLogP of 8.05, 11 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate is sourced from PubChem (CID 163120975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).