5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C22H28N4O3 — CID 4908777

IUPAC5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCOCCCn1c(C(=O)N2CC(C)CC(C)C2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C22H28N4O3/c1-15-11-16(2)14-24(13-15)22(28)18-12-17-20(25(18)9-6-10-29-3)23-19-7-4-5-8-26(19)21(17)27/h4-5,7-8,12,15-16H,6,9-11,13-14H2,1-3H3
InChIKeyPEAKSAYXGALXSH-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.80
Rot. Bonds5

About 5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 4908777) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID4908777
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCOCCCn1c(C(=O)N2CC(C)CC(C)C2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C22H28N4O3/c1-15-11-16(2)14-24(13-15)22(28)18-12-17-20(25(18)9-6-10-29-3)23-19-7-4-5-8-26(19)21(17)27/h4-5,7-8,12,15-16H,6,9-11,13-14H2,1-3H3
InChIKeyPEAKSAYXGALXSH-UHFFFAOYSA-N
XLogP2.80
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Related Compounds

N-cyclohexyl-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 852301
N-cyclohexyl-N,1-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 4523316
1-benzyl-N-(2-morpholinoethyl)-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 667210
1-methyl-2-[(2-methyl-2,3-dihydro-1H-indol-1-yl)carbonyl]pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
CID 3236604
N,N-diethyl-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3236713
2-[(4,4-dimethyl-1,3-oxazolidin-3-yl)carbonyl]-1,9-dimethylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
CID 3237786
N,N,1,9-tetramethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3239415
6-methyl-2-oxo-N-(pyridin-2-ylmethyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 3239827
1,9-Dimethyl-4-oxo-N~2~-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-dihydropyrido[1,2-A]pyrrolo[2,3-D]pyrimidine-2-carboxamide
CID 3239936
2-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-1,9-dimethylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
CID 3240592
1-methyl-4-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3241814
N-(2-cyclohex-1-en-1-ylethyl)-1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3242584

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 4908777) is 5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is COCCCn1c(C(=O)N2CC(C)CC(C)C2)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is PEAKSAYXGALXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15-11-16(2)14-24(13-15)22(28)18-12-17-20(25(18)9-6-10-29-3)23-19-7-4-5-8-26(19)21(17)27/h4-5,7-8,12,15-16H,6,9-11,13-14H2,1-3H3.
What are the key properties of 5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 396.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 4908777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).