[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid

C25H28BN5O3 — CID 145206213

IUPAC[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCC1Cc2c(C(N)=O)cccc2N1c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCC2
InChIInChI=1S/C25H28BN5O3/c1-15-12-20-18(23(27)32)9-5-11-22(20)31(15)25-29-21-10-3-2-8-19(21)24(30-25)28-14-16-6-4-7-17(13-16)26(33)34/h4-7,9,11,13,15,33-34H,2-3,8,10,12,14H2,1H3,(H2,27,32)(H,28,29,30)
InChIKeyKYOXZUGYFGXGHF-UHFFFAOYSA-N
MW457.34 g/mol
LogP1.83
Rot. Bonds6

About [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145206213) has the molecular formula C25H28BN5O3 and a molecular weight of 457.34 g/mol. Its IUPAC name is [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID145206213
Molecular FormulaC25H28BN5O3
Molecular Weight457.34 g/mol
Exact Mass457.23
IUPAC Name[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCC1Cc2c(C(N)=O)cccc2N1c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCC2
InChIInChI=1S/C25H28BN5O3/c1-15-12-20-18(23(27)32)9-5-11-22(20)31(15)25-29-21-10-3-2-8-19(21)24(30-25)28-14-16-6-4-7-17(13-16)26(33)34/h4-7,9,11,13,15,33-34H,2-3,8,10,12,14H2,1H3,(H2,27,32)(H,28,29,30)
InChIKeyKYOXZUGYFGXGHF-UHFFFAOYSA-N
XLogP1.83
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid with MolForge

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Related Compounds

[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205924
[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205993
[3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
CID 140755718
[3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755798
[3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205955
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620
[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205980
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205902
[1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid
CID 145205128
[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205242
1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide
CID 73051760
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
CID 122685385

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid (CID 145206213) is [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid is CC1Cc2c(C(N)=O)cccc2N1c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCC2.
What is the InChIKey of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is KYOXZUGYFGXGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BN5O3/c1-15-12-20-18(23(27)32)9-5-11-22(20)31(15)25-29-21-10-3-2-8-19(21)24(30-25)28-14-16-6-4-7-17(13-16)26(33)34/h4-7,9,11,13,15,33-34H,2-3,8,10,12,14H2,1H3,(H2,27,32)(H,28,29,30).
What are the key properties of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 457.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145206213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).