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

C23H31N5O4 — CID 98080517

IUPAC12-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
SMILESCCCC(=O)N1CCc2c(nc3cc([C@@H]4CCCN4C(=O)C[C@H]4CCCO4)[nH]n3c2=O)C1
InChIInChI=1S/C23H31N5O4/c1-2-5-21(29)26-10-8-16-18(14-26)24-20-13-17(25-28(20)23(16)31)19-7-3-9-27(19)22(30)12-15-6-4-11-32-15/h13,15,19,25H,2-12,14H2,1H3/t15-,19+/m1/s1
InChIKeyQQOYLKUSRBKPSP-BEFAXECRSA-N
MW441.53 g/mol
LogP1.94
Rot. Bonds5

About 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

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 (PubChem CID 98080517) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID98080517
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name12-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
SMILESCCCC(=O)N1CCc2c(nc3cc([C@@H]4CCCN4C(=O)C[C@H]4CCCO4)[nH]n3c2=O)C1
InChIInChI=1S/C23H31N5O4/c1-2-5-21(29)26-10-8-16-18(14-26)24-20-13-17(25-28(20)23(16)31)19-7-3-9-27(19)22(30)12-15-6-4-11-32-15/h13,15,19,25H,2-12,14H2,1H3/t15-,19+/m1/s1
InChIKeyQQOYLKUSRBKPSP-BEFAXECRSA-N
XLogP1.94
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-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
12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227330
5-[(2S)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-12-(2,2-dimethylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92551821
5-[1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-12-(2,2-dimethylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227334
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-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-12-propan-2-yl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080122
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-(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
12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080156
5-[1-(cyclohexylmethyl)pyrrolidin-2-yl]-12-(2-methylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227218
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)N1CCc2c(nc3cc([C@@H]4CCCN4C(=O)C[C@H]4CCCO4)[nH]n3c2=O)C1.
What is the InChIKey of 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?
The InChIKey is QQOYLKUSRBKPSP-BEFAXECRSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-2-5-21(29)26-10-8-16-18(14-26)24-20-13-17(25-28(20)23(16)31)19-7-3-9-27(19)22(30)12-15-6-4-11-32-15/h13,15,19,25H,2-12,14H2,1H3/t15-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 441.53 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98080517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).