(9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione

C24H31N5O3 — CID 155901320

IUPAC(9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione
SMILESCn1ccnc1CN1CCC2(C/C=C/CNC(=O)c3ccccc3OCCNC2=O)CC1
InChIInChI=1S/C24H31N5O3/c1-28-16-12-25-21(28)18-29-14-9-24(10-15-29)8-4-5-11-26-22(30)19-6-2-3-7-20(19)32-17-13-27-23(24)31/h2-7,12,16H,8-11,13-15,17-18H2,1H3,(H,26,30)(H,27,31)/b5-4+
InChIKeyPQNLICDNJWWKAD-SNAWJCMRSA-N
MW437.54 g/mol
LogP1.89
Rot. Bonds2

About (9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione

(9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione (PubChem CID 155901320) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is (9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione.

Molecular Properties

Compound Name(9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione
PubChem CID155901320
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name(9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione
SMILESCn1ccnc1CN1CCC2(C/C=C/CNC(=O)c3ccccc3OCCNC2=O)CC1
InChIInChI=1S/C24H31N5O3/c1-28-16-12-25-21(28)18-29-14-9-24(10-15-29)8-4-5-11-26-22(30)19-6-2-3-7-20(19)32-17-13-27-23(24)31/h2-7,12,16H,8-11,13-15,17-18H2,1H3,(H,26,30)(H,27,31)/b5-4+
InChIKeyPQNLICDNJWWKAD-SNAWJCMRSA-N
XLogP1.89
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione 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

(9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione
CID 110063244
(9E)-1'-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione
CID 110063243
1'-[(1-methylimidazol-2-yl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
CID 97452734
1'-[(2-fluorophenyl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133073290
(7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione
CID 110074182
1'-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110065478
1'-[(1-benzylpyrazol-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133073527
1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110075086
1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110075073
9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 131655738
(4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione
CID 124950477
3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid
CID 110075084

Frequently Asked Questions

What is the IUPAC name of (9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione?
The IUPAC name of (9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione (CID 155901320) is (9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione.
What is the SMILES notation for (9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione?
The canonical SMILES for (9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione is Cn1ccnc1CN1CCC2(C/C=C/CNC(=O)c3ccccc3OCCNC2=O)CC1.
What is the InChIKey of (9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione?
The InChIKey is PQNLICDNJWWKAD-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-28-16-12-25-21(28)18-29-14-9-24(10-15-29)8-4-5-11-26-22(30)19-6-2-3-7-20(19)32-17-13-27-23(24)31/h2-7,12,16H,8-11,13-15,17-18H2,1H3,(H,26,30)(H,27,31)/b5-4+.
What are the key properties of (9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione?
(9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione has a molecular weight of 437.54 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-1'-[(1-methylimidazol-2-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione is sourced from PubChem (CID 155901320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).