ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate

C30H32N6O3 — CID 10392075

IUPACethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2nc3cc(C(=O)N(CC(=O)OCC)c4ccccc4)cc4c3n2CCC4)cc1
InChIInChI=1S/C30H32N6O3/c1-3-39-27(37)19-36(24-9-5-4-6-10-24)30(38)22-16-21-8-7-15-35-26(33-25(17-22)28(21)35)18-34(2)23-13-11-20(12-14-23)29(31)32/h4-6,9-14,16-17H,3,7-8,15,18-19H2,1-2H3,(H3,31,32)
InChIKeyBLLIIVIPFPYSDN-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.11
Rot. Bonds9

About ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate

ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate (PubChem CID 10392075) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate
PubChem CID10392075
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Nameethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2nc3cc(C(=O)N(CC(=O)OCC)c4ccccc4)cc4c3n2CCC4)cc1
InChIInChI=1S/C30H32N6O3/c1-3-39-27(37)19-36(24-9-5-4-6-10-24)30(38)22-16-21-8-7-15-35-26(33-25(17-22)28(21)35)18-34(2)23-13-11-20(12-14-23)29(31)32/h4-6,9-14,16-17H,3,7-8,15,18-19H2,1-2H3,(H3,31,32)
InChIKeyBLLIIVIPFPYSDN-UHFFFAOYSA-N
XLogP4.11
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate (CID 10392075) is ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate is [H]/N=C(\N)c1ccc(N(C)Cc2nc3cc(C(=O)N(CC(=O)OCC)c4ccccc4)cc4c3n2CCC4)cc1.
What is the InChIKey of ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate?
The InChIKey is BLLIIVIPFPYSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-3-39-27(37)19-36(24-9-5-4-6-10-24)30(38)22-16-21-8-7-15-35-26(33-25(17-22)28(21)35)18-34(2)23-13-11-20(12-14-23)29(31)32/h4-6,9-14,16-17H,3,7-8,15,18-19H2,1-2H3,(H3,31,32).
What are the key properties of ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate?
ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate has a molecular weight of 524.63 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate is sourced from PubChem (CID 10392075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).