(11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C29H31N9O3 — CID 146416125

About (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 146416125) has the molecular formula C29H31N9O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• PubChem CID: 146416125
• Molecular Formula: C29H31N9O3
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.25
• IUPAC Name: (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](CCCNc1ncc(-c2ccccc2)[nH]1)CO3
• InChI: InChI=1S/C29H31N9O3/c1-3-37-23(12-17(2)36-37)27(40)35-29-34-21-13-19(26(30)39)14-24-25(21)38(29)20(16-41-24)10-7-11-31-28-32-15-22(33-28)18-8-5-4-6-9-18/h4-6,8-9,12-15,20H,3,7,10-11,16H2,1-2H3,(H2,30,39)(H2,31,32,33)(H,34,35,40)/t20-/m0/s1
• InChIKey: ACYULEBXCVBKNG-FQEVSTJZSA-N
• XLogP: 4.13
• TPSA: 157.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The IUPAC name of (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 146416125) is (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

What is the SMILES notation for (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The canonical SMILES for (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](CCCNc1ncc(-c2ccccc2)[nH]1)CO3.

What is the InChIKey of (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The InChIKey is ACYULEBXCVBKNG-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31N9O3/c1-3-37-23(12-17(2)36-37)27(40)35-29-34-21-13-19(26(30)39)14-24-25(21)38(29)20(16-41-24)10-7-11-31-28-32-15-22(33-28)18-8-5-4-6-9-18/h4-6,8-9,12-15,20H,3,7,10-11,16H2,1-2H3,(H2,30,39)(H2,31,32,33)(H,34,35,40)/t20-/m0/s1.

What are the key properties of (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

(11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 553.63 g/mol, XLogP of 4.13, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 146416125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).