3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one

C35H45N7O6 — CID 157430234

IUPAC3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one
SMILES[H]/N=C1\CC(=O)NC2C1C(/C=C1\C=C(/C=C/C3C(=C)C(NC(C)C(=O)CC4=NCC=N4)CC4[C@]3(C)CC[C@@H](O)[C@@]4(C)CO)C(=O)O1)=NN2C
InChIInChI=1S/C35H45N7O6/c1-18-22(7-6-20-12-21(48-33(20)47)13-25-31-23(36)14-30(46)40-32(31)42(5)41-25)34(3)9-8-28(45)35(4,17-43)27(34)15-24(18)39-19(2)26(44)16-29-37-10-11-38-29/h6-7,10,12-13,19,22,24,27-28,31-32,36,39,43,45H,1,8-9,11,14-17H2,2-5H3,(H,40,46)/b7-6+,21-13+,36-23+/t19?,22?,24?,27?,28-,31?,32?,34-,35+/m1/s1
InChIKeyBQLAWOJCHSAOKL-WIHLOQCQSA-N
MW659.79 g/mol
LogP1.83
Rot. Bonds9

About 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one

3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 157430234) has the molecular formula C35H45N7O6 and a molecular weight of 659.79 g/mol. Its IUPAC name is 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one
PubChem CID157430234
Molecular FormulaC35H45N7O6
Molecular Weight659.79 g/mol
Exact Mass659.34
IUPAC Name3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one
SMILES[H]/N=C1\CC(=O)NC2C1C(/C=C1\C=C(/C=C/C3C(=C)C(NC(C)C(=O)CC4=NCC=N4)CC4[C@]3(C)CC[C@@H](O)[C@@]4(C)CO)C(=O)O1)=NN2C
InChIInChI=1S/C35H45N7O6/c1-18-22(7-6-20-12-21(48-33(20)47)13-25-31-23(36)14-30(46)40-32(31)42(5)41-25)34(3)9-8-28(45)35(4,17-43)27(34)15-24(18)39-19(2)26(44)16-29-37-10-11-38-29/h6-7,10,12-13,19,22,24,27-28,31-32,36,39,43,45H,1,8-9,11,14-17H2,2-5H3,(H,40,46)/b7-6+,21-13+,36-23+/t19?,22?,24?,27?,28-,31?,32?,34-,35+/m1/s1
InChIKeyBQLAWOJCHSAOKL-WIHLOQCQSA-N
XLogP1.83
TPSA189.13 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one (CID 157430234) is 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one is [H]/N=C1\CC(=O)NC2C1C(/C=C1\C=C(/C=C/C3C(=C)C(NC(C)C(=O)CC4=NCC=N4)CC4[C@]3(C)CC[C@@H](O)[C@@]4(C)CO)C(=O)O1)=NN2C.
What is the InChIKey of 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is BQLAWOJCHSAOKL-WIHLOQCQSA-N. The full InChI is InChI=1S/C35H45N7O6/c1-18-22(7-6-20-12-21(48-33(20)47)13-25-31-23(36)14-30(46)40-32(31)42(5)41-25)34(3)9-8-28(45)35(4,17-43)27(34)15-24(18)39-19(2)26(44)16-29-37-10-11-38-29/h6-7,10,12-13,19,22,24,27-28,31-32,36,39,43,45H,1,8-9,11,14-17H2,2-5H3,(H,40,46)/b7-6+,21-13+,36-23+/t19?,22?,24?,27?,28-,31?,32?,34-,35+/m1/s1.
What are the key properties of 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one?
3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 659.79 g/mol, XLogP of 1.83, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-3-[[4-(4H-imidazol-2-yl)-3-oxobutan-2-yl]amino]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-imino-1-methyl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 157430234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).