methyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate

C29H32N4O4 — CID 90152284

IUPACmethyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C1CC1)C1c2ccccc2N(c2nnc(Cc3ccccc3)o2)C2CCCC21
InChIInChI=1S/C29H32N4O4/c1-36-27(35)17-16-26(34)32(20-14-15-20)28-21-10-5-6-12-23(21)33(24-13-7-11-22(24)28)29-31-30-25(37-29)18-19-8-3-2-4-9-19/h2-6,8-10,12,20,22,24,28H,7,11,13-18H2,1H3
InChIKeyRFXMLYYVOBOELE-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.97
Rot. Bonds8

About methyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate

methyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate (PubChem CID 90152284) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate
PubChem CID90152284
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Namemethyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C1CC1)C1c2ccccc2N(c2nnc(Cc3ccccc3)o2)C2CCCC21
InChIInChI=1S/C29H32N4O4/c1-36-27(35)17-16-26(34)32(20-14-15-20)28-21-10-5-6-12-23(21)33(24-13-7-11-22(24)28)29-31-30-25(37-29)18-19-8-3-2-4-9-19/h2-6,8-10,12,20,22,24,28H,7,11,13-18H2,1H3
InChIKeyRFXMLYYVOBOELE-UHFFFAOYSA-N
XLogP4.97
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-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-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate (CID 90152284) is methyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate is COC(=O)CCC(=O)N(C1CC1)C1c2ccccc2N(c2nnc(Cc3ccccc3)o2)C2CCCC21.
What is the InChIKey of methyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate?
The InChIKey is RFXMLYYVOBOELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-36-27(35)17-16-26(34)32(20-14-15-20)28-21-10-5-6-12-23(21)33(24-13-7-11-22(24)28)29-31-30-25(37-29)18-19-8-3-2-4-9-19/h2-6,8-10,12,20,22,24,28H,7,11,13-18H2,1H3.
What are the key properties of methyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate?
methyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate has a molecular weight of 500.60 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(5-benzyl-1,3,4-oxadiazol-2-yl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate is sourced from PubChem (CID 90152284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).