[5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid

C24H24BN3O3 — CID 10223450

IUPAC[5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1ccc(OC)c(B(O)O)c1)N2
InChIInChI=1S/C24H24BN3O3/c1-31-21-9-7-14(12-19(21)25(29)30)23-18-10-13-4-2-3-5-16(13)22(18)17-11-15(24(26)27)6-8-20(17)28-23/h2-9,11-12,18,22-23,28-30H,10H2,1H3,(H3,26,27)
InChIKeyQAGOZGUNARWBKY-UHFFFAOYSA-N
MW413.29 g/mol
LogP2.13
Rot. Bonds4

About [5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid

[5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid (PubChem CID 10223450) has the molecular formula C24H24BN3O3 and a molecular weight of 413.29 g/mol. Its IUPAC name is [5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid
PubChem CID10223450
Molecular FormulaC24H24BN3O3
Molecular Weight413.29 g/mol
Exact Mass413.19
IUPAC Name[5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1ccc(OC)c(B(O)O)c1)N2
InChIInChI=1S/C24H24BN3O3/c1-31-21-9-7-14(12-19(21)25(29)30)23-18-10-13-4-2-3-5-16(13)22(18)17-11-15(24(26)27)6-8-20(17)28-23/h2-9,11-12,18,22-23,28-30H,10H2,1H3,(H3,26,27)
InChIKeyQAGOZGUNARWBKY-UHFFFAOYSA-N
XLogP2.13
TPSA111.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid?
The IUPAC name of [5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid (CID 10223450) is [5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid.
What is the SMILES notation for [5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid?
The canonical SMILES for [5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1ccc(OC)c(B(O)O)c1)N2.
What is the InChIKey of [5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid?
The InChIKey is QAGOZGUNARWBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BN3O3/c1-31-21-9-7-14(12-19(21)25(29)30)23-18-10-13-4-2-3-5-16(13)22(18)17-11-15(24(26)27)6-8-20(17)28-23/h2-9,11-12,18,22-23,28-30H,10H2,1H3,(H3,26,27).
What are the key properties of [5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid?
[5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid has a molecular weight of 413.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid is sourced from PubChem (CID 10223450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).