methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride

C44H39ClN8O9 — CID 157197250

About methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride

methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 157197250) has the molecular formula C44H39ClN8O9 and a molecular weight of 859.30 g/mol. Its IUPAC name is methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride
• PubChem CID: 157197250
• Molecular Formula: C44H39ClN8O9
• Molecular Weight: 859.30 g/mol
• Exact Mass: 858.25
• IUPAC Name: methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride
• SMILES: COC(=O)c1[nH]c2cc(N)cc3c2c1C=NNC3=O.COC(=O)c1[nH]c2cc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)cc3c2c1C=NNC3=O.Cl.O=C(O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C22H18N4O4.C12H10N4O3.C10H10O2.ClH/c1-30-22(29)19-16-10-23-26-21(28)15-7-12(8-17(25-19)18(15)16)24-20(27)14-9-13(14)11-5-3-2-4-6-11;1-19-12(18)10-7-4-14-16-11(17)6-2-5(13)3-8(15-10)9(6)7;11-10(12)9-6-8(9)7-4-2-1-3-5-7;/h2-8,10,13-14,25H,9H2,1H3,(H,24,27)(H,26,28);2-4,15H,13H2,1H3,(H,16,17);1-5,8-9H,6H2,(H,11,12);1H/t13-,14+;;8-,9+;/m0.0./s1
• InChIKey: PTIFTGRUOZXYIY-PBGYHPQOSA-N
• XLogP: 5.68
• TPSA: 259.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	859.30
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride?

The IUPAC name of methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride (CID 157197250) is methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride.

What is the SMILES notation for methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride?

The canonical SMILES for methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride is COC(=O)c1[nH]c2cc(N)cc3c2c1C=NNC3=O.COC(=O)c1[nH]c2cc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)cc3c2c1C=NNC3=O.Cl.O=C(O)[C@@H]1C[C@H]1c1ccccc1.

What is the InChIKey of methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride?

The InChIKey is PTIFTGRUOZXYIY-PBGYHPQOSA-N. The full InChI is InChI=1S/C22H18N4O4.C12H10N4O3.C10H10O2.ClH/c1-30-22(29)19-16-10-23-26-21(28)15-7-12(8-17(25-19)18(15)16)24-20(27)14-9-13(14)11-5-3-2-4-6-11;1-19-12(18)10-7-4-14-16-11(17)6-2-5(13)3-8(15-10)9(6)7;11-10(12)9-6-8(9)7-4-2-1-3-5-7;/h2-8,10,13-14,25H,9H2,1H3,(H,24,27)(H,26,28);2-4,15H,13H2,1H3,(H,16,17);1-5,8-9H,6H2,(H,11,12);1H/t13-,14+;;8-,9+;/m0.0./s1.

What are the key properties of methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride?

methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 859.30 g/mol, XLogP of 5.68, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 157197250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).