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

C25H30N6O2 — CID 98079843

IUPAC5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1CCC1)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(Cc2ccncc2)CC4)C1
InChIInChI=1S/C25H30N6O2/c32-24(18-3-1-4-18)30-11-2-5-19(15-30)22-13-23-27-21-8-12-29(14-17-6-9-26-10-7-17)16-20(21)25(33)31(23)28-22/h6-7,9-10,13,18-19,28H,1-5,8,11-12,14-16H2/t19-/m0/s1
InChIKeyQIJZUXMHEZCKEA-IBGZPJMESA-N
MW446.56 g/mol
LogP2.48
Rot. Bonds4

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

5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98079843) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID98079843
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1CCC1)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(Cc2ccncc2)CC4)C1
InChIInChI=1S/C25H30N6O2/c32-24(18-3-1-4-18)30-11-2-5-19(15-30)22-13-23-27-21-8-12-29(14-17-6-9-26-10-7-17)16-20(21)25(33)31(23)28-22/h6-7,9-10,13,18-19,28H,1-5,8,11-12,14-16H2/t19-/m0/s1
InChIKeyQIJZUXMHEZCKEA-IBGZPJMESA-N
XLogP2.48
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079846
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-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227096
5-[1-(cyclopropanecarbonyl)piperidin-2-yl]-11-(pyridin-3-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227123
11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98116335
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
5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-11-cyclopentyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92567762
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
11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079945
5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080258
11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-methylphenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083421
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98079843) is 5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(C1CCC1)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(Cc2ccncc2)CC4)C1.
What is the InChIKey of 5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is QIJZUXMHEZCKEA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30N6O2/c32-24(18-3-1-4-18)30-11-2-5-19(15-30)22-13-23-27-21-8-12-29(14-17-6-9-26-10-7-17)16-20(21)25(33)31(23)28-22/h6-7,9-10,13,18-19,28H,1-5,8,11-12,14-16H2/t19-/m0/s1.
What are the key properties of 5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 446.56 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 98079843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).