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

C16H23N5O — CID 98043041

IUPAC11-propan-2-yl-5-[(2R)-pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)N1CCc2nc3cc([C@H]4CCCN4)[nH]n3c(=O)c2C1
InChIInChI=1S/C16H23N5O/c1-10(2)20-7-5-12-11(9-20)16(22)21-15(18-12)8-14(19-21)13-4-3-6-17-13/h8,10,13,17,19H,3-7,9H2,1-2H3/t13-/m1/s1
InChIKeyYXVWSTJQVHCXOF-CYBMUJFWSA-N
MW301.39 g/mol
LogP1.21
Rot. Bonds2

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

11-propan-2-yl-5-[(2R)-pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98043041) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 11-propan-2-yl-5-[(2R)-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-propan-2-yl-5-[(2R)-pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID98043041
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name11-propan-2-yl-5-[(2R)-pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)N1CCc2nc3cc([C@H]4CCCN4)[nH]n3c(=O)c2C1
InChIInChI=1S/C16H23N5O/c1-10(2)20-7-5-12-11(9-20)16(22)21-15(18-12)8-14(19-21)13-4-3-6-17-13/h8,10,13,17,19H,3-7,9H2,1-2H3/t13-/m1/s1
InChIKeyYXVWSTJQVHCXOF-CYBMUJFWSA-N
XLogP1.21
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-propan-2-yl-5-[(2R)-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-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride
CID 71298589
5-[(2R)-1-(2-methylpropanoyl)piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553025
5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92579350
5-[(3S)-1-ethylsulfonylpiperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92587689
11-propan-2-yl-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227266
5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92579324
5-[1-(2-ethylbutanoyl)piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 95849584
5-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92585770
5-[(3S)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92585719
5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92579346
5-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92579316
5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92561935

Frequently Asked Questions

What is the IUPAC name of 11-propan-2-yl-5-[(2R)-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-propan-2-yl-5-[(2R)-pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98043041) is 11-propan-2-yl-5-[(2R)-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-propan-2-yl-5-[(2R)-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-propan-2-yl-5-[(2R)-pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(C)N1CCc2nc3cc([C@H]4CCCN4)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-propan-2-yl-5-[(2R)-pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is YXVWSTJQVHCXOF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N5O/c1-10(2)20-7-5-12-11(9-20)16(22)21-15(18-12)8-14(19-21)13-4-3-6-17-13/h8,10,13,17,19H,3-7,9H2,1-2H3/t13-/m1/s1.
What are the key properties of 11-propan-2-yl-5-[(2R)-pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-propan-2-yl-5-[(2R)-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 301.39 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-propan-2-yl-5-[(2R)-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 98043041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).