methyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate

C26H28FN3O4 — CID 71140184

IUPACmethyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C1CC1)[C@H]1c2ccc(F)cc2N(C(=O)c2cccnc2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C26H28FN3O4/c1-34-24(32)12-11-23(31)29(18-8-9-18)25-19-5-2-6-21(19)30(22-14-17(27)7-10-20(22)25)26(33)16-4-3-13-28-15-16/h3-4,7,10,13-15,18-19,21,25H,2,5-6,8-9,11-12H2,1H3/t19-,21+,25+/m0/s1
InChIKeyUUWHQABEUKFDEI-PIBDYAPNSA-N
MW465.53 g/mol
LogP4.04
Rot. Bonds6

About methyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate

methyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate (PubChem CID 71140184) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate
PubChem CID71140184
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Namemethyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C1CC1)[C@H]1c2ccc(F)cc2N(C(=O)c2cccnc2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C26H28FN3O4/c1-34-24(32)12-11-23(31)29(18-8-9-18)25-19-5-2-6-21(19)30(22-14-17(27)7-10-20(22)25)26(33)16-4-3-13-28-15-16/h3-4,7,10,13-15,18-19,21,25H,2,5-6,8-9,11-12H2,1H3/t19-,21+,25+/m0/s1
InChIKeyUUWHQABEUKFDEI-PIBDYAPNSA-N
XLogP4.04
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate (CID 71140184) is methyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate is COC(=O)CCC(=O)N(C1CC1)[C@H]1c2ccc(F)cc2N(C(=O)c2cccnc2)[C@@H]2CCC[C@@H]21.
What is the InChIKey of methyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate?
The InChIKey is UUWHQABEUKFDEI-PIBDYAPNSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-34-24(32)12-11-23(31)29(18-8-9-18)25-19-5-2-6-21(19)30(22-14-17(27)7-10-20(22)25)26(33)16-4-3-13-28-15-16/h3-4,7,10,13-15,18-19,21,25H,2,5-6,8-9,11-12H2,1H3/t19-,21+,25+/m0/s1.
What are the key properties of methyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate?
methyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate has a molecular weight of 465.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3aR,9R,9aS)-6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate is sourced from PubChem (CID 71140184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).