3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one

C32H31BN6O2 — CID 143791366

IUPAC3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one
SMILESC=C1c2c([nH]c(=O)n2C2CCN(c3cc(C(=O)c4cn(CC)c5ccccc45)bcn3)CC2)-c2ccccc2N1C
InChIInChI=1S/C32H31BN6O2/c1-4-37-18-24(22-9-5-8-12-27(22)37)31(40)25-17-28(34-19-33-25)38-15-13-21(14-16-38)39-30-20(2)36(3)26-11-7-6-10-23(26)29(30)35-32(39)41/h5-12,17-19,21H,2,4,13-16H2,1,3H3,(H,35,41)
InChIKeyBJXFSSCSXQKDPN-UHFFFAOYSA-N
MW542.45 g/mol
LogP5.04
Rot. Bonds5

About 3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one

3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one (PubChem CID 143791366) has the molecular formula C32H31BN6O2 and a molecular weight of 542.45 g/mol. Its IUPAC name is 3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one
PubChem CID143791366
Molecular FormulaC32H31BN6O2
Molecular Weight542.45 g/mol
Exact Mass542.26
IUPAC Name3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one
SMILESC=C1c2c([nH]c(=O)n2C2CCN(c3cc(C(=O)c4cn(CC)c5ccccc45)bcn3)CC2)-c2ccccc2N1C
InChIInChI=1S/C32H31BN6O2/c1-4-37-18-24(22-9-5-8-12-27(22)37)31(40)25-17-28(34-19-33-25)38-15-13-21(14-16-38)39-30-20(2)36(3)26-11-7-6-10-23(26)29(30)35-32(39)41/h5-12,17-19,21H,2,4,13-16H2,1,3H3,(H,35,41)
InChIKeyBJXFSSCSXQKDPN-UHFFFAOYSA-N
XLogP5.04
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one (CID 143791366) is 3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one is C=C1c2c([nH]c(=O)n2C2CCN(c3cc(C(=O)c4cn(CC)c5ccccc45)bcn3)CC2)-c2ccccc2N1C.
What is the InChIKey of 3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one?
The InChIKey is BJXFSSCSXQKDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BN6O2/c1-4-37-18-24(22-9-5-8-12-27(22)37)31(40)25-17-28(34-19-33-25)38-15-13-21(14-16-38)39-30-20(2)36(3)26-11-7-6-10-23(26)29(30)35-32(39)41/h5-12,17-19,21H,2,4,13-16H2,1,3H3,(H,35,41).
What are the key properties of 3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one?
3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one has a molecular weight of 542.45 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(1-ethylindole-3-carbonyl)-1,3-azaborinin-6-yl]piperidin-4-yl]-5-methyl-4-methylidene-1H-imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 143791366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).