11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C22H29N5O3 — CID 92551728

IUPAC11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)(C)C(=O)N1CCC[C@H]1c1cc2nc3c(c(=O)n2[nH]1)CN(C(=O)C1CC1)CC3
InChIInChI=1S/C22H29N5O3/c1-22(2,3)21(30)26-9-4-5-17(26)16-11-18-23-15-8-10-25(19(28)13-6-7-13)12-14(15)20(29)27(18)24-16/h11,13,17,24H,4-10,12H2,1-3H3/t17-/m0/s1
InChIKeyORHDKPWXESOOID-KRWDZBQOSA-N
MW411.51 g/mol
LogP2.03
Rot. Bonds2

About 11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92551728) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92551728
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)(C)C(=O)N1CCC[C@H]1c1cc2nc3c(c(=O)n2[nH]1)CN(C(=O)C1CC1)CC3
InChIInChI=1S/C22H29N5O3/c1-22(2,3)21(30)26-9-4-5-17(26)16-11-18-23-15-8-10-25(19(28)13-6-7-13)12-14(15)20(29)27(18)24-16/h11,13,17,24H,4-10,12H2,1-3H3/t17-/m0/s1
InChIKeyORHDKPWXESOOID-KRWDZBQOSA-N
XLogP2.03
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-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

11-(cyclopropanecarbonyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227311
5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-11-(cyclopropanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227312
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-(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
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
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
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
11-(cyclopropanecarbonyl)-5-[(2R)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080488
11-(cyclopropanecarbonyl)-5-[1-(2-methylbutanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227298
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-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-(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

Frequently Asked Questions

What is the IUPAC name of 11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-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-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92551728) is 11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-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-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-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-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(C)(C)C(=O)N1CCC[C@H]1c1cc2nc3c(c(=O)n2[nH]1)CN(C(=O)C1CC1)CC3.
What is the InChIKey of 11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is ORHDKPWXESOOID-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-22(2,3)21(30)26-9-4-5-17(26)16-11-18-23-15-8-10-25(19(28)13-6-7-13)12-14(15)20(29)27(18)24-16/h11,13,17,24H,4-10,12H2,1-3H3/t17-/m0/s1.
What are the key properties of 11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-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 411.51 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-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 92551728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).