11-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H33N5O2 — CID 92552968

IUPAC11-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)C(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C2CCCC2)CC4)C1
InChIInChI=1S/C23H33N5O2/c1-15(2)22(29)27-10-5-6-16(13-27)20-12-21-24-19-9-11-26(17-7-3-4-8-17)14-18(19)23(30)28(21)25-20/h12,15-17,25H,3-11,13-14H2,1-2H3/t16-/m1/s1
InChIKeyXKRGTKOFMXZNCB-MRXNPFEDSA-N
MW411.55 g/mol
LogP2.69
Rot. Bonds3

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

11-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92552968) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 11-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92552968
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name11-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)C(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C2CCCC2)CC4)C1
InChIInChI=1S/C23H33N5O2/c1-15(2)22(29)27-10-5-6-16(13-27)20-12-21-24-19-9-11-26(17-7-3-4-8-17)14-18(19)23(30)28(21)25-20/h12,15-17,25H,3-11,13-14H2,1-2H3/t16-/m1/s1
InChIKeyXKRGTKOFMXZNCB-MRXNPFEDSA-N
XLogP2.69
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-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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Frequently Asked Questions

What is the IUPAC name of 11-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92552968) is 11-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-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-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(C)C(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C2CCCC2)CC4)C1.
What is the InChIKey of 11-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is XKRGTKOFMXZNCB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-15(2)22(29)27-10-5-6-16(13-27)20-12-21-24-19-9-11-26(17-7-3-4-8-17)14-18(19)23(30)28(21)25-20/h12,15-17,25H,3-11,13-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 11-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 411.55 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclopentyl-5-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 92552968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).