11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C22H31N5O4 — CID 98080380

IUPAC11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCCC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)CCOC)[nH]n3c(=O)c2C1
InChIInChI=1S/C22H31N5O4/c1-3-6-20(28)25-11-8-16-15(14-25)22(30)27-19(23-16)13-17(24-27)18-7-4-5-10-26(18)21(29)9-12-31-2/h13,18,24H,3-12,14H2,1-2H3/t18-/m0/s1
InChIKeyGGYBFLFOPFZPJT-SFHVURJKSA-N
MW429.52 g/mol
LogP1.80
Rot. Bonds6

About 11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98080380) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID98080380
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCCC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)CCOC)[nH]n3c(=O)c2C1
InChIInChI=1S/C22H31N5O4/c1-3-6-20(28)25-11-8-16-15(14-25)22(30)27-19(23-16)13-17(24-27)18-7-4-5-10-26(18)21(29)9-12-31-2/h13,18,24H,3-12,14H2,1-2H3/t18-/m0/s1
InChIKeyGGYBFLFOPFZPJT-SFHVURJKSA-N
XLogP1.80
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92549174
11-butanoyl-5-[(2S)-1-(cyclopropanecarbonyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080367
11-(cyclobutanecarbonyl)-5-[(2S)-1-propanoylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083442
11-(2-methylpropanoyl)-5-(1-propanoylpiperidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227288
5-[(2R)-1-(2-methylpropanoyl)piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080455
11-acetyl-5-[(2R)-1-acetylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92549463
11-(2-methylpropanoyl)-5-[1-(2-methylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227286
11-(cyclobutanecarbonyl)-5-[1-(cyclopropanecarbonyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110229203
12-butanoyl-5-[(2S)-1-[2-[(2R)-oxolan-2-yl]acetyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080517
5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92549172
11-acetyl-5-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553013
5-[(2R)-1-acetylpiperidin-2-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553127

Frequently Asked Questions

What is the IUPAC name of 11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98080380) is 11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCCC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)CCOC)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is GGYBFLFOPFZPJT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-3-6-20(28)25-11-8-16-15(14-25)22(30)27-19(23-16)13-17(24-27)18-7-4-5-10-26(18)21(29)9-12-31-2/h13,18,24H,3-12,14H2,1-2H3/t18-/m0/s1.
What are the key properties of 11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 429.52 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 98080380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).