3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid

C35H36N6O3 — CID 89453368

IUPAC3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc3c(N[C@@H]4CN5CCC4CC5)c(-c4nc5ccccc5[nH]4)c(=O)[nH]c3cc2N2CCCCC2)c1
InChIInChI=1S/C35H36N6O3/c42-34-31(33-37-26-9-2-3-10-27(26)38-33)32(36-29-20-40-15-11-21(29)12-16-40)25-18-24(22-7-6-8-23(17-22)35(43)44)30(19-28(25)39-34)41-13-4-1-5-14-41/h2-3,6-10,17-19,21,29H,1,4-5,11-16,20H2,(H,37,38)(H,43,44)(H2,36,39,42)/t29-/m1/s1
InChIKeyKGJNJZWMBWUBOX-GDLZYMKVSA-N
MW588.71 g/mol
LogP5.93
Rot. Bonds6

About 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid

3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid (PubChem CID 89453368) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid
PubChem CID89453368
Molecular FormulaC35H36N6O3
Molecular Weight588.71 g/mol
Exact Mass588.28
IUPAC Name3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc3c(N[C@@H]4CN5CCC4CC5)c(-c4nc5ccccc5[nH]4)c(=O)[nH]c3cc2N2CCCCC2)c1
InChIInChI=1S/C35H36N6O3/c42-34-31(33-37-26-9-2-3-10-27(26)38-33)32(36-29-20-40-15-11-21(29)12-16-40)25-18-24(22-7-6-8-23(17-22)35(43)44)30(19-28(25)39-34)41-13-4-1-5-14-41/h2-3,6-10,17-19,21,29H,1,4-5,11-16,20H2,(H,37,38)(H,43,44)(H2,36,39,42)/t29-/m1/s1
InChIKeyKGJNJZWMBWUBOX-GDLZYMKVSA-N
XLogP5.93
TPSA117.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid?
The IUPAC name of 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid (CID 89453368) is 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid?
The canonical SMILES for 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid is O=C(O)c1cccc(-c2cc3c(N[C@@H]4CN5CCC4CC5)c(-c4nc5ccccc5[nH]4)c(=O)[nH]c3cc2N2CCCCC2)c1.
What is the InChIKey of 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid?
The InChIKey is KGJNJZWMBWUBOX-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H36N6O3/c42-34-31(33-37-26-9-2-3-10-27(26)38-33)32(36-29-20-40-15-11-21(29)12-16-40)25-18-24(22-7-6-8-23(17-22)35(43)44)30(19-28(25)39-34)41-13-4-1-5-14-41/h2-3,6-10,17-19,21,29H,1,4-5,11-16,20H2,(H,37,38)(H,43,44)(H2,36,39,42)/t29-/m1/s1.
What are the key properties of 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid?
3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid has a molecular weight of 588.71 g/mol, XLogP of 5.93, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-2-oxo-7-piperidin-1-yl-1H-quinolin-6-yl]benzoic acid is sourced from PubChem (CID 89453368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).