[2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate

C53H67N9O9 — CID 163164296

IUPAC[2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
SMILESCNC(O)C1C(n2cc3cc[nH]c3c2)N/C(=N\CCCC2=CCNC(N)=C2)NC12CCCC(Oc1cc(CCC3CC(OC(C)=O)CC(c4cc(O)c(O)c(OCCc5cccnc5)c4)O3)ccc1O)C2
InChIInChI=1S/C53H67N9O9/c1-32(63)69-40-26-38(70-44(27-40)37-24-43(65)49(66)46(25-37)68-21-15-35-7-4-17-56-29-35)11-9-34-10-12-42(64)45(22-34)71-39-8-3-16-53(28-39)48(51(67)55-2)50(62-30-36-14-20-57-41(36)31-62)60-52(61-53)59-18-5-6-33-13-19-58-47(54)23-33/h4,7,10,12-14,17,20,22-25,29-31,38-40,44,48,50-51,55,57-58,64-67H,3,5-6,8-9,11,15-16,18-19,21,26-28,54H2,1-2H3,(H2,59,60,61)
InChIKeySCZYAZXWOLDVLC-UHFFFAOYSA-N
MW974.17 g/mol
LogP5.96
Rot. Bonds18

About [2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate

[2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate (PubChem CID 163164296) has the molecular formula C53H67N9O9 and a molecular weight of 974.17 g/mol. Its IUPAC name is [2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
PubChem CID163164296
Molecular FormulaC53H67N9O9
Molecular Weight974.17 g/mol
Exact Mass973.51
IUPAC Name[2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
SMILESCNC(O)C1C(n2cc3cc[nH]c3c2)N/C(=N\CCCC2=CCNC(N)=C2)NC12CCCC(Oc1cc(CCC3CC(OC(C)=O)CC(c4cc(O)c(O)c(OCCc5cccnc5)c4)O3)ccc1O)C2
InChIInChI=1S/C53H67N9O9/c1-32(63)69-40-26-38(70-44(27-40)37-24-43(65)49(66)46(25-37)68-21-15-35-7-4-17-56-29-35)11-9-34-10-12-42(64)45(22-34)71-39-8-3-16-53(28-39)48(51(67)55-2)50(62-30-36-14-20-57-41(36)31-62)60-52(61-53)59-18-5-6-33-13-19-58-47(54)23-33/h4,7,10,12-14,17,20,22-25,29-31,38-40,44,48,50-51,55,57-58,64-67H,3,5-6,8-9,11,15-16,18-19,21,26-28,54H2,1-2H3,(H2,59,60,61)
InChIKeySCZYAZXWOLDVLC-UHFFFAOYSA-N
XLogP5.96
TPSA255.02 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500974.17
LogP ≤ 55.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
The IUPAC name of [2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate (CID 163164296) is [2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate.
What is the SMILES notation for [2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
The canonical SMILES for [2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate is CNC(O)C1C(n2cc3cc[nH]c3c2)N/C(=N\CCCC2=CCNC(N)=C2)NC12CCCC(Oc1cc(CCC3CC(OC(C)=O)CC(c4cc(O)c(O)c(OCCc5cccnc5)c4)O3)ccc1O)C2.
What is the InChIKey of [2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
The InChIKey is SCZYAZXWOLDVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H67N9O9/c1-32(63)69-40-26-38(70-44(27-40)37-24-43(65)49(66)46(25-37)68-21-15-35-7-4-17-56-29-35)11-9-34-10-12-42(64)45(22-34)71-39-8-3-16-53(28-39)48(51(67)55-2)50(62-30-36-14-20-57-41(36)31-62)60-52(61-53)59-18-5-6-33-13-19-58-47(54)23-33/h4,7,10,12-14,17,20,22-25,29-31,38-40,44,48,50-51,55,57-58,64-67H,3,5-6,8-9,11,15-16,18-19,21,26-28,54H2,1-2H3,(H2,59,60,61).
What are the key properties of [2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
[2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate has a molecular weight of 974.17 g/mol, XLogP of 5.96, 18 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate is sourced from PubChem (CID 163164296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).