acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride

C43H52ClN13O5 — CID 159274357

IUPACacetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride
SMILESCC(=O)O.CCn1c(C(C)=O)cc2c3c(ncn3C)c(C)nc21.CCn1c(C(C)=O)cc2c3c(ncn3C)c(C)nc21.CCn1c(C(C)=O)cc2c3c(ncn3C)c(N)nc21.Cl
InChIInChI=1S/2C14H16N4O.C13H15N5O.C2H4O2.ClH/c2*1-5-18-11(9(3)19)6-10-13-12(15-7-17(13)4)8(2)16-14(10)18;1-4-18-9(7(2)19)5-8-11-10(15-6-17(11)3)12(14)16-13(8)18;1-2(3)4;/h2*6-7H,5H2,1-4H3;5-6H,4H2,1-3H3,(H2,14,16);1H3,(H,3,4);1H
InChIKeyQGTTUSSCVAUDJX-UHFFFAOYSA-N
MW866.43 g/mol
LogP7.15
Rot. Bonds6

About acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride

acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride (PubChem CID 159274357) has the molecular formula C43H52ClN13O5 and a molecular weight of 866.43 g/mol. Its IUPAC name is acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride.

Molecular Properties

Compound Nameacetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride
PubChem CID159274357
Molecular FormulaC43H52ClN13O5
Molecular Weight866.43 g/mol
Exact Mass865.39
IUPAC Nameacetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride
SMILESCC(=O)O.CCn1c(C(C)=O)cc2c3c(ncn3C)c(C)nc21.CCn1c(C(C)=O)cc2c3c(ncn3C)c(C)nc21.CCn1c(C(C)=O)cc2c3c(ncn3C)c(N)nc21.Cl
InChIInChI=1S/2C14H16N4O.C13H15N5O.C2H4O2.ClH/c2*1-5-18-11(9(3)19)6-10-13-12(15-7-17(13)4)8(2)16-14(10)18;1-4-18-9(7(2)19)5-8-11-10(15-6-17(11)3)12(14)16-13(8)18;1-2(3)4;/h2*6-7H,5H2,1-4H3;5-6H,4H2,1-3H3,(H2,14,16);1H3,(H,3,4);1H
InChIKeyQGTTUSSCVAUDJX-UHFFFAOYSA-N
XLogP7.15
TPSA221.45 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.43
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride with MolForge

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Related Compounds

1-(1-[Imidazo[1,2-a]pyridin-5-yl]-7-(piperazin-1-yl)indolizin-3-yl)ethan-1-one
CID 127038800
1-(1-[Imidazo[1,2-a]pyridin-5-yl]-7-(4-methylpiperazin-1-yl)indolizin-3-yl)ethan-1-one
CID 127038801
1-[1-Imidazo[1,2-a]pyridin-5-yl-7-(4-methylpiperazin-1-yl)indolizin-3-yl]propan-1-one
CID 127039447
1-[1-Imidazo[1,2-a]pyridin-5-yl-7-(4-methylpiperazin-1-yl)indolizin-3-yl]-2-methylpropan-1-one
CID 127039448
1-[1-Imidazo[1,2-a]pyridin-5-yl-7-(4-methylpiperazin-1-yl)indolizin-3-yl]pentan-1-one
CID 127039450
1'-[6-[[7-Cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid
CID 67355767
tert-butyl 1'-(6-(7-cyclopentyl-6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)pyridin-3-yl)-5'-oxo-8-azaspiro[bicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carboxylate
CID 86686654
1-(10-Ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone
CID 122473458
1-(7-Amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone
CID 122473460
1-(7-Amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one
CID 122473470
1-Tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid
CID 123926505
7-Amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carbaldehyde;tert-butyl acetate
CID 144800695

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride?
The IUPAC name of acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride (CID 159274357) is acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride.
What is the SMILES notation for acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride?
The canonical SMILES for acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride is CC(=O)O.CCn1c(C(C)=O)cc2c3c(ncn3C)c(C)nc21.CCn1c(C(C)=O)cc2c3c(ncn3C)c(C)nc21.CCn1c(C(C)=O)cc2c3c(ncn3C)c(N)nc21.Cl.
What is the InChIKey of acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride?
The InChIKey is QGTTUSSCVAUDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16N4O.C13H15N5O.C2H4O2.ClH/c2*1-5-18-11(9(3)19)6-10-13-12(15-7-17(13)4)8(2)16-14(10)18;1-4-18-9(7(2)19)5-8-11-10(15-6-17(11)3)12(14)16-13(8)18;1-2(3)4;/h2*6-7H,5H2,1-4H3;5-6H,4H2,1-3H3,(H2,14,16);1H3,(H,3,4);1H.
What are the key properties of acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride?
acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride has a molecular weight of 866.43 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;bis(1-(10-ethyl-3,7-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone);hydrochloride is sourced from PubChem (CID 159274357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).