7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one

C25H27N7O2 — CID 71269949

IUPAC7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one
SMILESO=C1C=C2N=NCC3=C2C(=NC1)C(c1ncnn1CCO)C(c1ccc(CN2CCC2)cc1)C3
InChIInChI=1S/C25H27N7O2/c33-9-8-32-25(27-15-29-32)23-20(17-4-2-16(3-5-17)14-31-6-1-7-31)10-18-12-28-30-21-11-19(34)13-26-24(23)22(18)21/h2-5,11,15,20,23,33H,1,6-10,12-14H2
InChIKeyWEGQVKOIOCEGBJ-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.42
Rot. Bonds6

About 7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one

7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one (PubChem CID 71269949) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one.

Molecular Properties

Compound Name7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one
PubChem CID71269949
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one
SMILESO=C1C=C2N=NCC3=C2C(=NC1)C(c1ncnn1CCO)C(c1ccc(CN2CCC2)cc1)C3
InChIInChI=1S/C25H27N7O2/c33-9-8-32-25(27-15-29-32)23-20(17-4-2-16(3-5-17)14-31-6-1-7-31)10-18-12-28-30-21-11-19(34)13-26-24(23)22(18)21/h2-5,11,15,20,23,33H,1,6-10,12-14H2
InChIKeyWEGQVKOIOCEGBJ-UHFFFAOYSA-N
XLogP2.42
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one with MolForge

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Related Compounds

12-[4-(azetidin-1-ylmethyl)phenyl]-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,10,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 159739726
12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 71270173
12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,11-diazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
CID 157407508
12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511255
7-fluoro-12-(4-fluorophenyl)-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-11-oxa-2,10-diazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 159389801
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 18119444
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]hydroxylamine
CID 82610599
2-[4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 110888313
1-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]piperidine-2,6-dione
CID 154000672
1-butyl-6-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyridazine-3-carboxamide
CID 34242671
2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 105407826
1-[[4-(chloromethyl)phenyl]methyl]azetidine
CID 134561394

Frequently Asked Questions

What is the IUPAC name of 7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
The IUPAC name of 7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one (CID 71269949) is 7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one.
What is the SMILES notation for 7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
The canonical SMILES for 7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one is O=C1C=C2N=NCC3=C2C(=NC1)C(c1ncnn1CCO)C(c1ccc(CN2CCC2)cc1)C3.
What is the InChIKey of 7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
The InChIKey is WEGQVKOIOCEGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c33-9-8-32-25(27-15-29-32)23-20(17-4-2-16(3-5-17)14-31-6-1-7-31)10-18-12-28-30-21-11-19(34)13-26-24(23)22(18)21/h2-5,11,15,20,23,33H,1,6-10,12-14H2.
What are the key properties of 7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one has a molecular weight of 457.54 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(azetidin-1-ylmethyl)phenyl]-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one is sourced from PubChem (CID 71269949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).