12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C20H25N7O — CID 137078873

IUPAC12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@@H]1C[C@H](CC2=NC(COC)=NC2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C20H25N7O/c1-3-13-6-12(7-14-9-22-17(24-14)11-28-2)8-15(13)20-26-25-18-10-23-19-16(27(18)20)4-5-21-19/h4-5,10,12-13,15,21H,3,6-9,11H2,1-2H3/t12-,13-,15+/m1/s1
InChIKeyDBQNCRPVVAHRAJ-NFAWXSAZSA-N
MW379.47 g/mol
LogP3.02
Rot. Bonds6

About 12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 137078873) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID137078873
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@@H]1C[C@H](CC2=NC(COC)=NC2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C20H25N7O/c1-3-13-6-12(7-14-9-22-17(24-14)11-28-2)8-15(13)20-26-25-18-10-23-19-16(27(18)20)4-5-21-19/h4-5,10,12-13,15,21H,3,6-9,11H2,1-2H3/t12-,13-,15+/m1/s1
InChIKeyDBQNCRPVVAHRAJ-NFAWXSAZSA-N
XLogP3.02
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 137078873) is 12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC[C@@H]1C[C@H](CC2=NC(COC)=NC2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of 12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is DBQNCRPVVAHRAJ-NFAWXSAZSA-N. The full InChI is InChI=1S/C20H25N7O/c1-3-13-6-12(7-14-9-22-17(24-14)11-28-2)8-15(13)20-26-25-18-10-23-19-16(27(18)20)4-5-21-19/h4-5,10,12-13,15,21H,3,6-9,11H2,1-2H3/t12-,13-,15+/m1/s1.
What are the key properties of 12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 379.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1S,2R,4S)-2-ethyl-4-[[2-(methoxymethyl)-4H-imidazol-5-yl]methyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 137078873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).