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

C37H45N3O3 — CID 110068968

IUPAC1-[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
SMILESCOc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)Cc4cn(C)c5ccccc45)CC3)C2)cc1
InChIInChI=1S/C37H45N3O3/c1-38-27-31(33-11-4-5-12-34(33)38)25-36(41)40-21-19-37(20-22-40)18-8-7-10-30-9-3-6-13-35(30)43-24-23-39(28-37)26-29-14-16-32(42-2)17-15-29/h3-6,9,11-17,27H,7-8,10,18-26,28H2,1-2H3
InChIKeyVTYISJUIIBZGAW-UHFFFAOYSA-N
MW579.79 g/mol
LogP6.65
Rot. Bonds5

About 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

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 (PubChem CID 110068968) has the molecular formula C37H45N3O3 and a molecular weight of 579.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID110068968
Molecular FormulaC37H45N3O3
Molecular Weight579.79 g/mol
Exact Mass579.35
IUPAC Name1-[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
SMILESCOc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)Cc4cn(C)c5ccccc45)CC3)C2)cc1
InChIInChI=1S/C37H45N3O3/c1-38-27-31(33-11-4-5-12-34(33)38)25-36(41)40-21-19-37(20-22-40)18-8-7-10-30-9-3-6-13-35(30)43-24-23-39(28-37)26-29-14-16-32(42-2)17-15-29/h3-6,9,11-17,27H,7-8,10,18-26,28H2,1-2H3
InChIKeyVTYISJUIIBZGAW-UHFFFAOYSA-N
XLogP6.65
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.79
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
CID 110067222
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-pyridin-3-ylethanone
CID 110067215
2-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 110067226
1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-phenylpropan-1-one
CID 110067231
(4-methoxyphenyl)-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110067237
3-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
CID 110067221
[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-pyrimidin-2-ylmethanone
CID 110068948
2-(1,3-benzodioxol-5-yl)-1-(5-benzylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone
CID 110066450
2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 110067131
[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone
CID 110067275
(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
1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
CID 110067136

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)Cc4cn(C)c5ccccc45)CC3)C2)cc1.
What is the InChIKey of 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?
The InChIKey is VTYISJUIIBZGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O3/c1-38-27-31(33-11-4-5-12-34(33)38)25-36(41)40-21-19-37(20-22-40)18-8-7-10-30-9-3-6-13-35(30)43-24-23-39(28-37)26-29-14-16-32(42-2)17-15-29/h3-6,9,11-17,27H,7-8,10,18-26,28H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 579.79 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110068968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).