1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one

C18H29N5O2 — CID 110074976

IUPAC1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one
SMILESCC(C)C(=O)N1CCC2(CCCCCn3cc(nn3)CNC2=O)CC1
InChIInChI=1S/C18H29N5O2/c1-14(2)16(24)22-10-7-18(8-11-22)6-4-3-5-9-23-13-15(20-21-23)12-19-17(18)25/h13-14H,3-12H2,1-2H3,(H,19,25)
InChIKeyLETDMICSLUMJKJ-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.73
Rot. Bonds1

About 1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one

1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one (PubChem CID 110074976) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one.

Molecular Properties

Compound Name1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one
PubChem CID110074976
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one
SMILESCC(C)C(=O)N1CCC2(CCCCCn3cc(nn3)CNC2=O)CC1
InChIInChI=1S/C18H29N5O2/c1-14(2)16(24)22-10-7-18(8-11-22)6-4-3-5-9-23-13-15(20-21-23)12-19-17(18)25/h13-14H,3-12H2,1-2H3,(H,19,25)
InChIKeyLETDMICSLUMJKJ-UHFFFAOYSA-N
XLogP1.73
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one 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

1'-(1-propylpyrazole-4-carbonyl)spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
CID 133071479
1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
CID 133067860
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
1'-(cyclopropylmethyl)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 110075161
1'-[(4-methylphenyl)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 110065642
(7S)-1'-[(2S)-2-amino-2-cyclohexylacetyl]-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride
CID 171149423
1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
CID 131951536
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
(7S)-7-benzyl-1'-(cyclopentanecarbonyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131942428
(7S)-7-benzyl-1'-[2-(4-methylphenyl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131942293
1'-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-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 110066223
1-(7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one
CID 130721457

Frequently Asked Questions

What is the IUPAC name of 1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one?
The IUPAC name of 1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one (CID 110074976) is 1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one.
What is the SMILES notation for 1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one?
The canonical SMILES for 1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one is CC(C)C(=O)N1CCC2(CCCCCn3cc(nn3)CNC2=O)CC1.
What is the InChIKey of 1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one?
The InChIKey is LETDMICSLUMJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-14(2)16(24)22-10-7-18(8-11-22)6-4-3-5-9-23-13-15(20-21-23)12-19-17(18)25/h13-14H,3-12H2,1-2H3,(H,19,25).
What are the key properties of 1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one?
1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one has a molecular weight of 347.46 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one is sourced from PubChem (CID 110074976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).