5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

C31H41N3O2 — CID 133070821

IUPAC5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESCC(C)n1cc(CN2CCC3(CCCCc4ccccc4OCC(=O)N(C)C3)CC2)c2ccccc21
InChIInChI=1S/C31H41N3O2/c1-24(2)34-21-26(27-12-5-6-13-28(27)34)20-33-18-16-31(17-19-33)15-9-8-11-25-10-4-7-14-29(25)36-22-30(35)32(3)23-31/h4-7,10,12-14,21,24H,8-9,11,15-20,22-23H2,1-3H3
InChIKeyDLUBURYBXWULAH-UHFFFAOYSA-N
MW487.69 g/mol
LogP6.07
Rot. Bonds3

About 5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 133070821) has the molecular formula C31H41N3O2 and a molecular weight of 487.69 g/mol. Its IUPAC name is 5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
PubChem CID133070821
Molecular FormulaC31H41N3O2
Molecular Weight487.69 g/mol
Exact Mass487.32
IUPAC Name5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESCC(C)n1cc(CN2CCC3(CCCCc4ccccc4OCC(=O)N(C)C3)CC2)c2ccccc21
InChIInChI=1S/C31H41N3O2/c1-24(2)34-21-26(27-12-5-6-13-28(27)34)20-33-18-16-31(17-19-33)15-9-8-11-25-10-4-7-14-29(25)36-22-30(35)32(3)23-31/h4-7,10,12-14,21,24H,8-9,11,15-20,22-23H2,1-3H3
InChIKeyDLUBURYBXWULAH-UHFFFAOYSA-N
XLogP6.07
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one with MolForge

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Related Compounds

5-methyl-1'-[(4-pyrazol-1-ylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064772
1'-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133065892
(7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110064781
1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066986
7-methyl-1'-(2-phenylacetyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066095
1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1-methylindol-3-yl)ethanone
CID 110068968
7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066908
1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110066197
1'-(4-ethylthiadiazole-5-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133071534
9-[(2-methoxyphenyl)methyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
CID 98894470
1'-(3-cyclopentylpropanoyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066229
(1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone
CID 110068733

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The IUPAC name of 5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (CID 133070821) is 5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.
What is the SMILES notation for 5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The canonical SMILES for 5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is CC(C)n1cc(CN2CCC3(CCCCc4ccccc4OCC(=O)N(C)C3)CC2)c2ccccc21.
What is the InChIKey of 5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The InChIKey is DLUBURYBXWULAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O2/c1-24(2)34-21-26(27-12-5-6-13-28(27)34)20-33-18-16-31(17-19-33)15-9-8-11-25-10-4-7-14-29(25)36-22-30(35)32(3)23-31/h4-7,10,12-14,21,24H,8-9,11,15-20,22-23H2,1-3H3.
What are the key properties of 5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 487.69 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 133070821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).