methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate

C30H35N7O5 — CID 146416496

About methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate

methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate (PubChem CID 146416496) has the molecular formula C30H35N7O5 and a molecular weight of 573.65 g/mol. Its IUPAC name is methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate.

Molecular Properties

• Compound Name: methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
• PubChem CID: 146416496
• Molecular Formula: C30H35N7O5
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.27
• IUPAC Name: methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)cc3c2n1[C@@H](CCCNC(=O)OCc1ccccc1)CN3C
• InChI: InChI=1S/C30H35N7O5/c1-5-36-25(14-19(2)34-36)27(38)33-29-32-23-15-21(28(39)41-4)16-24-26(23)37(29)22(17-35(24)3)12-9-13-31-30(40)42-18-20-10-7-6-8-11-20/h6-8,10-11,14-16,22H,5,9,12-13,17-18H2,1-4H3,(H,31,40)(H,32,33,38)/t22-/m0/s1
• InChIKey: VDDCWLRDRUVMQT-QFIPXVFZSA-N
• XLogP: 4.30
• TPSA: 132.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?

The IUPAC name of methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate (CID 146416496) is methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate.

What is the SMILES notation for methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?

The canonical SMILES for methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)cc3c2n1[C@@H](CCCNC(=O)OCc1ccccc1)CN3C.

What is the InChIKey of methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?

The InChIKey is VDDCWLRDRUVMQT-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H35N7O5/c1-5-36-25(14-19(2)34-36)27(38)33-29-32-23-15-21(28(39)41-4)16-24-26(23)37(29)22(17-35(24)3)12-9-13-31-30(40)42-18-20-10-7-6-8-11-20/h6-8,10-11,14-16,22H,5,9,12-13,17-18H2,1-4H3,(H,31,40)(H,32,33,38)/t22-/m0/s1.

What are the key properties of methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?

methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate has a molecular weight of 573.65 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate is sourced from PubChem (CID 146416496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).