ethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate

C31H35FN6O3 — CID 89454153

IUPACethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N[C@H]4CN5CCC4CC5)c3cc2F)C1
InChIInChI=1S/C31H35FN6O3/c1-2-41-31(40)19-6-5-11-38(16-19)26-15-24-20(14-21(26)32)28(33-25-17-37-12-9-18(25)10-13-37)27(30(39)36-24)29-34-22-7-3-4-8-23(22)35-29/h3-4,7-8,14-15,18-19,25H,2,5-6,9-13,16-17H2,1H3,(H,34,35)(H2,33,36,39)/t19?,25-/m0/s1
InChIKeyQQAFFWBVLKLNNT-BIAFCPFJSA-N
MW558.66 g/mol
LogP4.50
Rot. Bonds6

About ethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate

ethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate (PubChem CID 89454153) has the molecular formula C31H35FN6O3 and a molecular weight of 558.66 g/mol. Its IUPAC name is ethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate
PubChem CID89454153
Molecular FormulaC31H35FN6O3
Molecular Weight558.66 g/mol
Exact Mass558.28
IUPAC Nameethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N[C@H]4CN5CCC4CC5)c3cc2F)C1
InChIInChI=1S/C31H35FN6O3/c1-2-41-31(40)19-6-5-11-38(16-19)26-15-24-20(14-21(26)32)28(33-25-17-37-12-9-18(25)10-13-37)27(30(39)36-24)29-34-22-7-3-4-8-23(22)35-29/h3-4,7-8,14-15,18-19,25H,2,5-6,9-13,16-17H2,1H3,(H,34,35)(H2,33,36,39)/t19?,25-/m0/s1
InChIKeyQQAFFWBVLKLNNT-BIAFCPFJSA-N
XLogP4.50
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate (CID 89454153) is ethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2cc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N[C@H]4CN5CCC4CC5)c3cc2F)C1.
What is the InChIKey of ethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate?
The InChIKey is QQAFFWBVLKLNNT-BIAFCPFJSA-N. The full InChI is InChI=1S/C31H35FN6O3/c1-2-41-31(40)19-6-5-11-38(16-19)26-15-24-20(14-21(26)32)28(33-25-17-37-12-9-18(25)10-13-37)27(30(39)36-24)29-34-22-7-3-4-8-23(22)35-29/h3-4,7-8,14-15,18-19,25H,2,5-6,9-13,16-17H2,1H3,(H,34,35)(H2,33,36,39)/t19?,25-/m0/s1.
What are the key properties of ethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate?
ethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate has a molecular weight of 558.66 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-3-carboxylate is sourced from PubChem (CID 89454153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).