acetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone

C30H36N4O3 — CID 142408159

IUPACacetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone
SMILESCC(=O)O.CCN(N)c1ccc(Cc2ccc3c(c2)C2CCC(C3)N2C(=O)c2ccccc2)c(C)c1N
InChIInChI=1S/C28H32N4O.C2H4O2/c1-3-31(30)26-13-11-21(18(2)27(26)29)15-19-9-10-22-17-23-12-14-25(24(22)16-19)32(23)28(33)20-7-5-4-6-8-20;1-2(3)4/h4-11,13,16,23,25H,3,12,14-15,17,29-30H2,1-2H3;1H3,(H,3,4)
InChIKeyRUDXHTSZCGLYCZ-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.86
Rot. Bonds5

About acetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone

acetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone (PubChem CID 142408159) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is acetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone.

Molecular Properties

Compound Nameacetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone
PubChem CID142408159
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Nameacetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone
SMILESCC(=O)O.CCN(N)c1ccc(Cc2ccc3c(c2)C2CCC(C3)N2C(=O)c2ccccc2)c(C)c1N
InChIInChI=1S/C28H32N4O.C2H4O2/c1-3-31(30)26-13-11-21(18(2)27(26)29)15-19-9-10-22-17-23-12-14-25(24(22)16-19)32(23)28(33)20-7-5-4-6-8-20;1-2(3)4/h4-11,13,16,23,25H,3,12,14-15,17,29-30H2,1-2H3;1H3,(H,3,4)
InChIKeyRUDXHTSZCGLYCZ-UHFFFAOYSA-N
XLogP4.86
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone with MolForge

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Related Compounds

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid
CID 135275650
(3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135264094
4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid
CID 122652860
[7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium
CID 142408172
7-(4-methylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-one
CID 102442004
(4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl)-phenylmethanone
CID 23453904
[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-pyridin-4-ylmethanone
CID 98062373
ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 162515778
[3-(aminomethyl)-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone
CID 22001682
phenyl-[4-(2-propan-2-ylidenehydrazinyl)-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 3058734
[6-(aminomethyl)-2-methyl-2,3-dihydroindol-1-yl]-phenylmethanone
CID 50742595
[3-(dimethylamino)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63762514

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone?
The IUPAC name of acetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone (CID 142408159) is acetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone.
What is the SMILES notation for acetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone?
The canonical SMILES for acetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone is CC(=O)O.CCN(N)c1ccc(Cc2ccc3c(c2)C2CCC(C3)N2C(=O)c2ccccc2)c(C)c1N.
What is the InChIKey of acetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone?
The InChIKey is RUDXHTSZCGLYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O.C2H4O2/c1-3-31(30)26-13-11-21(18(2)27(26)29)15-19-9-10-22-17-23-12-14-25(24(22)16-19)32(23)28(33)20-7-5-4-6-8-20;1-2(3)4/h4-11,13,16,23,25H,3,12,14-15,17,29-30H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone?
acetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone has a molecular weight of 500.64 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[4-[[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]methyl]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-phenylmethanone is sourced from PubChem (CID 142408159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).