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

C25H27N7O2 — CID 159739726

IUPAC12-[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
SMILESO=C1CN=C2c3c(cccc31)NNC(c1ccc(CN3CCC3)cc1)C2c1ncnn1CCO
InChIInChI=1S/C25H27N7O2/c33-12-11-32-25(27-15-28-32)22-23(17-7-5-16(6-8-17)14-31-9-2-10-31)30-29-19-4-1-3-18-20(34)13-26-24(22)21(18)19/h1,3-8,15,22-23,29-30,33H,2,9-14H2
InChIKeyNCHKBCUAPPVCOD-UHFFFAOYSA-N
MW457.54 g/mol
LogP1.92
Rot. Bonds6

About 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

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 (PubChem CID 159739726) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID159739726
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name12-[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
SMILESO=C1CN=C2c3c(cccc31)NNC(c1ccc(CN3CCC3)cc1)C2c1ncnn1CCO
InChIInChI=1S/C25H27N7O2/c33-12-11-32-25(27-15-28-32)22-23(17-7-5-16(6-8-17)14-31-9-2-10-31)30-29-19-4-1-3-18-20(34)13-26-24(22)21(18)19/h1,3-8,15,22-23,29-30,33H,2,9-14H2
InChIKeyNCHKBCUAPPVCOD-UHFFFAOYSA-N
XLogP1.92
TPSA107.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511289
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
7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511265
11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
CID 160626678
7-fluoro-12-(4-fluorophenyl)-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 136511270
2-[5-(5-pyridin-2-ylpyrazolidin-3-yl)-1,2,4-triazol-1-yl]ethanol
CID 134077029
N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
CID 157244973
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenoxy]-2-hydroxy-2-methylpropanamide
CID 158919178

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CN=C2c3c(cccc31)NNC(c1ccc(CN3CCC3)cc1)C2c1ncnn1CCO.
What is the InChIKey of 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?
The InChIKey is NCHKBCUAPPVCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c33-12-11-32-25(27-15-28-32)22-23(17-7-5-16(6-8-17)14-31-9-2-10-31)30-29-19-4-1-3-18-20(34)13-26-24(22)21(18)19/h1,3-8,15,22-23,29-30,33H,2,9-14H2.
What are the key properties of 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?
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 has a molecular weight of 457.54 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159739726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).