[4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid

C22H30BN5O2 — CID 170520137

IUPAC[4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid
SMILESCON=C1c2cc(CC3CCN(B(C)O)CC3)ccc2-c2ncnc(N)c2C1(C)C
InChIInChI=1S/C22H30BN5O2/c1-22(2)18-19(25-13-26-21(18)24)16-6-5-15(12-17(16)20(22)27-30-4)11-14-7-9-28(10-8-14)23(3)29/h5-6,12-14,29H,7-11H2,1-4H3,(H2,24,25,26)
InChIKeyOENHPZVTDPDRNT-UHFFFAOYSA-N
MW407.33 g/mol
LogP2.73
Rot. Bonds4

About [4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid

[4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid (PubChem CID 170520137) has the molecular formula C22H30BN5O2 and a molecular weight of 407.33 g/mol. Its IUPAC name is [4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid
PubChem CID170520137
Molecular FormulaC22H30BN5O2
Molecular Weight407.33 g/mol
Exact Mass407.25
IUPAC Name[4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid
SMILESCON=C1c2cc(CC3CCN(B(C)O)CC3)ccc2-c2ncnc(N)c2C1(C)C
InChIInChI=1S/C22H30BN5O2/c1-22(2)18-19(25-13-26-21(18)24)16-6-5-15(12-17(16)20(22)27-30-4)11-14-7-9-28(10-8-14)23(3)29/h5-6,12-14,29H,7-11H2,1-4H3,(H2,24,25,26)
InChIKeyOENHPZVTDPDRNT-UHFFFAOYSA-N
XLogP2.73
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-Methylpiperazin-1-yl)-3,5-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-4-amine
CID 25128822
5,5-Dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine
CID 134817499
(1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-2,4,6,8,10-pentaen-7-amine
CID 44577468
5,5,8-trimethyl-6H-benzo[h]quinazolin-4-amine
CID 162650240
6H-spiro(benzo(h)quinazoline-5,1'-cyclopentane)-4-amine
CID 910983
6H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-amine
CID 834226
8-[1-(4-aminocyclohexyl)ethenyl]-5,5-dimethyl-6H-benzo[h]quinazolin-4-amine
CID 137701231
5,5-dimethyl-8-piperidin-4-yl-6H-benzo[h]quinazolin-4-amine
CID 162647462
5,5-dimethyl-8-(1-piperidin-4-ylethyl)-6H-benzo[h]quinazolin-4-amine
CID 162653290
8-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-5,5-dimethyl-6H-benzo[h]quinazolin-4-amine
CID 162654816
8-[1-(3-aminocyclobutyl)ethenyl]-5,5-dimethyl-6H-benzo[h]quinazolin-4-amine
CID 162656555
8-[1-(1-bicyclo[1.1.1]pentanyl)ethenyl]-5,5-dimethyl-6H-benzo[h]quinazolin-4-amine
CID 162659803

Frequently Asked Questions

What is the IUPAC name of [4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid (CID 170520137) is [4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid is CON=C1c2cc(CC3CCN(B(C)O)CC3)ccc2-c2ncnc(N)c2C1(C)C.
What is the InChIKey of [4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid?
The InChIKey is OENHPZVTDPDRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BN5O2/c1-22(2)18-19(25-13-26-21(18)24)16-6-5-15(12-17(16)20(22)27-30-4)11-14-7-9-28(10-8-14)23(3)29/h5-6,12-14,29H,7-11H2,1-4H3,(H2,24,25,26).
What are the key properties of [4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid?
[4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid has a molecular weight of 407.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-amino-6-methoxyimino-5,5-dimethylbenzo[h]quinazolin-8-yl)methyl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 170520137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).