13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C23H30N6O2 — CID 86643705

IUPAC13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCCC1CN(c1cccc(ON3CCCCC3)c1)C2=O
InChIInChI=1S/C23H30N6O2/c1-2-24-23-25-15-20-21(26-23)28-13-7-9-18(28)16-29(22(20)30)17-8-6-10-19(14-17)31-27-11-4-3-5-12-27/h6,8,10,14-15,18H,2-5,7,9,11-13,16H2,1H3,(H,24,25,26)
InChIKeyXVGXNTUQDUETDG-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.32
Rot. Bonds5

About 13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 86643705) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID86643705
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCCC1CN(c1cccc(ON3CCCCC3)c1)C2=O
InChIInChI=1S/C23H30N6O2/c1-2-24-23-25-15-20-21(26-23)28-13-7-9-18(28)16-29(22(20)30)17-8-6-10-19(14-17)31-27-11-4-3-5-12-27/h6,8,10,14-15,18H,2-5,7,9,11-13,16H2,1H3,(H,24,25,26)
InChIKeyXVGXNTUQDUETDG-UHFFFAOYSA-N
XLogP3.32
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one with MolForge

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Related Compounds

(6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67351350
13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 77271503
(6S)-13-(ethylamino)-8-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67350095
13-(ethylamino)-8-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67348767
5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
CID 67352860
5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
CID 67352864
13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 77271469
(6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67349281
3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 67348848
2-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 67352787
3-(2,2-difluoroethyl)-5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one
CID 87367312
(6S)-8-(2,3-dimethyl-4-oxoquinazolin-5-yl)-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 90003867

Frequently Asked Questions

What is the IUPAC name of 13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of 13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 86643705) is 13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for 13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for 13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CCNc1ncc2c(n1)N1CCCC1CN(c1cccc(ON3CCCCC3)c1)C2=O.
What is the InChIKey of 13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is XVGXNTUQDUETDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-2-24-23-25-15-20-21(26-23)28-13-7-9-18(28)16-29(22(20)30)17-8-6-10-19(14-17)31-27-11-4-3-5-12-27/h6,8,10,14-15,18H,2-5,7,9,11-13,16H2,1H3,(H,24,25,26).
What are the key properties of 13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 422.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 86643705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).