4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C21H21N5O3 — CID 51976266

IUPAC4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nn2c(nnc3c(=O)n(C[C@@H]4CCCO4)ccc32)c1-c1ccccc1
InChIInChI=1S/C21H21N5O3/c1-28-13-16-18(14-6-3-2-4-7-14)20-23-22-19-17(26(20)24-16)9-10-25(21(19)27)12-15-8-5-11-29-15/h2-4,6-7,9-10,15H,5,8,11-13H2,1H3/t15-/m0/s1
InChIKeyZLIWCQCOUIQEOT-HNNXBMFYSA-N
MW391.43 g/mol
LogP2.43
Rot. Bonds5

About 4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 51976266) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID51976266
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nn2c(nnc3c(=O)n(C[C@@H]4CCCO4)ccc32)c1-c1ccccc1
InChIInChI=1S/C21H21N5O3/c1-28-13-16-18(14-6-3-2-4-7-14)20-23-22-19-17(26(20)24-16)9-10-25(21(19)27)12-15-8-5-11-29-15/h2-4,6-7,9-10,15H,5,8,11-13H2,1H3/t15-/m0/s1
InChIKeyZLIWCQCOUIQEOT-HNNXBMFYSA-N
XLogP2.43
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Launch Full Analysis

Related Compounds

4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496492
11-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 51975773
4-(methoxymethyl)-11-pentyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496568
4-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 16653858
2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile
CID 25252136
4,8-dimethyl-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56923127
3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one
CID 90331972
11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 29139968
2-methoxy-8-[[(2R)-oxolan-2-yl]methyl]-6-phenylpteridin-7-one
CID 3233794
6-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-7-one
CID 53164579
5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 124908039
6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione
CID 714785

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 51976266) is 4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COCc1nn2c(nnc3c(=O)n(C[C@@H]4CCCO4)ccc32)c1-c1ccccc1.
What is the InChIKey of 4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is ZLIWCQCOUIQEOT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-28-13-16-18(14-6-3-2-4-7-14)20-23-22-19-17(26(20)24-16)9-10-25(21(19)27)12-15-8-5-11-29-15/h2-4,6-7,9-10,15H,5,8,11-13H2,1H3/t15-/m0/s1.
What are the key properties of 4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 391.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 51976266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).