(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

C22H31N3O3 — CID 110063243

IUPAC(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
SMILESCC(C)N1CCC2(C/C=C/CNC(=O)c3ccccc3OCCNC2=O)CC1
InChIInChI=1S/C22H31N3O3/c1-17(2)25-14-10-22(11-15-25)9-5-6-12-23-20(26)18-7-3-4-8-19(18)28-16-13-24-21(22)27/h3-8,17H,9-16H2,1-2H3,(H,23,26)(H,24,27)/b6-5+
InChIKeyFTPKVQIMLAQNER-AATRIKPKSA-N
MW385.51 g/mol
LogP2.36
Rot. Bonds1

About (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

(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 (PubChem CID 110063243) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110063243
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(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
SMILESCC(C)N1CCC2(C/C=C/CNC(=O)c3ccccc3OCCNC2=O)CC1
InChIInChI=1S/C22H31N3O3/c1-17(2)25-14-10-22(11-15-25)9-5-6-12-23-20(26)18-7-3-4-8-19(18)28-16-13-24-21(22)27/h3-8,17H,9-16H2,1-2H3,(H,23,26)(H,24,27)/b6-5+
InChIKeyFTPKVQIMLAQNER-AATRIKPKSA-N
XLogP2.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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'-[(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
(4S)-4-methyl-1'-propan-2-ylspiro[2-oxa-5,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,4'-piperidine]-6,14-dione
CID 110073789
(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-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
(4Z)-12-(2-methoxyethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-oxane]-8,13-dione
CID 166415788
(4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione
CID 110063336
1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-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 110066218
2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione
CID 10505622
2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione
CID 100985413
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
(9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one
CID 155989411

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N1CCC2(C/C=C/CNC(=O)c3ccccc3OCCNC2=O)CC1.
What is the InChIKey of (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?
The InChIKey is FTPKVQIMLAQNER-AATRIKPKSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-17(2)25-14-10-22(11-15-25)9-5-6-12-23-20(26)18-7-3-4-8-19(18)28-16-13-24-21(22)27/h3-8,17H,9-16H2,1-2H3,(H,23,26)(H,24,27)/b6-5+.
What are the key properties of (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?
(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 has a molecular weight of 385.51 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110063243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).