[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

C37H31BN2O7 — CID 6659845

IUPAC[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
SMILESC[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]31)[C@@H]2c1c(O)ccc2ccccc12
InChIInChI=1S/C37H31BN2O7/c1-37-28(34(43)40(36(37)45)22-10-3-2-4-11-22)19-27-25(32(37)31-24-13-6-5-8-20(24)14-17-29(31)41)15-16-26-30(27)35(44)39(33(26)42)23-12-7-9-21(18-23)38(46)47/h2-15,17-18,26-28,30,32,41,46-47H,16,19H2,1H3/t26-,27+,28-,30-,32+,37+/m0/s1
InChIKeyVWZADXBUIFSBND-GGRLGWJVSA-N
MW626.47 g/mol
LogP3.66
Rot. Bonds4

About [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 6659845) has the molecular formula C37H31BN2O7 and a molecular weight of 626.47 g/mol. Its IUPAC name is [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
PubChem CID6659845
Molecular FormulaC37H31BN2O7
Molecular Weight626.47 g/mol
Exact Mass626.22
IUPAC Name[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
SMILESC[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]31)[C@@H]2c1c(O)ccc2ccccc12
InChIInChI=1S/C37H31BN2O7/c1-37-28(34(43)40(36(37)45)22-10-3-2-4-11-22)19-27-25(32(37)31-24-13-6-5-8-20(24)14-17-29(31)41)15-16-26-30(27)35(44)39(33(26)42)23-12-7-9-21(18-23)38(46)47/h2-15,17-18,26-28,30,32,41,46-47H,16,19H2,1H3/t26-,27+,28-,30-,32+,37+/m0/s1
InChIKeyVWZADXBUIFSBND-GGRLGWJVSA-N
XLogP3.66
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.47
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid with MolForge

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Related Compounds

[3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6659883
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6659959
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659837
(3aS,6R,6aS,9aR,10aS,10bR)-2-ethyl-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659811
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659826
2-benzyl-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4197040
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6658591
[3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 4159342
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659854
[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 6661669
2-hydroxy-4-[6-(1-hydroxynaphthalen-2-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4146523
[3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 4671978

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?
The IUPAC name of [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (CID 6659845) is [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?
The canonical SMILES for [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]31)[C@@H]2c1c(O)ccc2ccccc12.
What is the InChIKey of [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?
The InChIKey is VWZADXBUIFSBND-GGRLGWJVSA-N. The full InChI is InChI=1S/C37H31BN2O7/c1-37-28(34(43)40(36(37)45)22-10-3-2-4-11-22)19-27-25(32(37)31-24-13-6-5-8-20(24)14-17-29(31)41)15-16-26-30(27)35(44)39(33(26)42)23-12-7-9-21(18-23)38(46)47/h2-15,17-18,26-28,30,32,41,46-47H,16,19H2,1H3/t26-,27+,28-,30-,32+,37+/m0/s1.
What are the key properties of [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 626.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 6659845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).