[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid

C35H43BN4O5 — CID 58652286

IUPAC[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid
SMILESCB(O)n1nc(C)c2cc(CN3C(=O)N(CCCO)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)ccc21
InChIInChI=1S/C35H43BN4O5/c1-24-28-20-27(16-17-29(28)40(37-24)36(4)43)23-39-31(22-26-14-9-6-10-15-26)33-32(44-35(2,3)45-33)30(21-25-12-7-5-8-13-25)38(34(39)42)18-11-19-41/h5-10,12-17,20,30-33,41,43H,11,18-19,21-23H2,1-4H3/t30-,31-,32+,33+/m1/s1
InChIKeyLMDNJZJQUJZKSL-FYZVQMPESA-N
MW610.56 g/mol
LogP4.67
Rot. Bonds10

About [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid

[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid (PubChem CID 58652286) has the molecular formula C35H43BN4O5 and a molecular weight of 610.56 g/mol. Its IUPAC name is [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid
PubChem CID58652286
Molecular FormulaC35H43BN4O5
Molecular Weight610.56 g/mol
Exact Mass610.33
IUPAC Name[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid
SMILESCB(O)n1nc(C)c2cc(CN3C(=O)N(CCCO)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)ccc21
InChIInChI=1S/C35H43BN4O5/c1-24-28-20-27(16-17-29(28)40(37-24)36(4)43)23-39-31(22-26-14-9-6-10-15-26)33-32(44-35(2,3)45-33)30(21-25-12-7-5-8-13-25)38(34(39)42)18-11-19-41/h5-10,12-17,20,30-33,41,43H,11,18-19,21-23H2,1-4H3/t30-,31-,32+,33+/m1/s1
InChIKeyLMDNJZJQUJZKSL-FYZVQMPESA-N
XLogP4.67
TPSA100.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.56
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid?
The IUPAC name of [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid (CID 58652286) is [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid.
What is the SMILES notation for [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid?
The canonical SMILES for [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid is CB(O)n1nc(C)c2cc(CN3C(=O)N(CCCO)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)ccc21.
What is the InChIKey of [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid?
The InChIKey is LMDNJZJQUJZKSL-FYZVQMPESA-N. The full InChI is InChI=1S/C35H43BN4O5/c1-24-28-20-27(16-17-29(28)40(37-24)36(4)43)23-39-31(22-26-14-9-6-10-15-26)33-32(44-35(2,3)45-33)30(21-25-12-7-5-8-13-25)38(34(39)42)18-11-19-41/h5-10,12-17,20,30-33,41,43H,11,18-19,21-23H2,1-4H3/t30-,31-,32+,33+/m1/s1.
What are the key properties of [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid?
[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid has a molecular weight of 610.56 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-methylindazol-1-yl]-methylborinic acid is sourced from PubChem (CID 58652286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).