methyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate

C31H38N2O3 — CID 58172859

IUPACmethyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC2=C(Cc3ccccc32)C12CCC(Cc1ccccc1)(N(C)C)CC2
InChIInChI=1S/C31H38N2O3/c1-32(2)30(22-23-9-5-4-6-10-23)16-18-31(19-17-30)27-21-24-11-7-8-12-25(24)26(27)15-20-33(31)28(34)13-14-29(35)36-3/h4-12H,13-22H2,1-3H3
InChIKeyQHQIVCKAUOJRPU-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.04
Rot. Bonds6

About methyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate

methyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate (PubChem CID 58172859) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is methyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate
PubChem CID58172859
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Namemethyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC2=C(Cc3ccccc32)C12CCC(Cc1ccccc1)(N(C)C)CC2
InChIInChI=1S/C31H38N2O3/c1-32(2)30(22-23-9-5-4-6-10-23)16-18-31(19-17-30)27-21-24-11-7-8-12-25(24)26(27)15-20-33(31)28(34)13-14-29(35)36-3/h4-12H,13-22H2,1-3H3
InChIKeyQHQIVCKAUOJRPU-UHFFFAOYSA-N
XLogP5.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate (CID 58172859) is methyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC2=C(Cc3ccccc32)C12CCC(Cc1ccccc1)(N(C)C)CC2.
What is the InChIKey of methyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate?
The InChIKey is QHQIVCKAUOJRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-32(2)30(22-23-9-5-4-6-10-23)16-18-31(19-17-30)27-21-24-11-7-8-12-25(24)26(27)15-20-33(31)28(34)13-14-29(35)36-3/h4-12H,13-22H2,1-3H3.
What are the key properties of methyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate?
methyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate has a molecular weight of 486.66 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1'-benzyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-indeno[2,1-c]pyridine-1,4'-cyclohexane]-2-yl]-4-oxobutanoate is sourced from PubChem (CID 58172859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).