[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

C31H38N4O3 — CID 110068948

IUPAC[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
SMILESCOc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)c4ncccn4)CC3)C2)cc1
InChIInChI=1S/C31H38N4O3/c1-37-27-12-10-25(11-13-27)23-34-21-22-38-28-9-3-2-7-26(28)8-4-5-14-31(24-34)15-19-35(20-16-31)30(36)29-32-17-6-18-33-29/h2-3,6-7,9-13,17-18H,4-5,8,14-16,19-24H2,1H3
InChIKeyFNPGAOHJXFKNFI-UHFFFAOYSA-N
MW514.67 g/mol
LogP5.02
Rot. Bonds4

About [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

[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 (PubChem CID 110068948) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID110068948
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Name[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
SMILESCOc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)c4ncccn4)CC3)C2)cc1
InChIInChI=1S/C31H38N4O3/c1-37-27-12-10-25(11-13-27)23-34-21-22-38-28-9-3-2-7-26(28)8-4-5-14-31(24-34)15-19-35(20-16-31)30(36)29-32-17-6-18-33-29/h2-3,6-7,9-13,17-18H,4-5,8,14-16,19-24H2,1H3
InChIKeyFNPGAOHJXFKNFI-UHFFFAOYSA-N
XLogP5.02
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
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
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
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-[(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-[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
[4-(2-methylpropoxy)phenyl]-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110066405
(1,3-dimethylpyrazol-4-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 133073358
[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(6-methoxy-2-pyridinyl)methanone
CID 110068995
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)c4ncccn4)CC3)C2)cc1.
What is the InChIKey of [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?
The InChIKey is FNPGAOHJXFKNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-37-27-12-10-25(11-13-27)23-34-21-22-38-28-9-3-2-7-26(28)8-4-5-14-31(24-34)15-19-35(20-16-31)30(36)29-32-17-6-18-33-29/h2-3,6-7,9-13,17-18H,4-5,8,14-16,19-24H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 514.67 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 110068948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).