(2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C34H35N5O4 — CID 171152150

About (2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 171152150) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is (2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

• Compound Name: (2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• PubChem CID: 171152150
• Molecular Formula: C34H35N5O4
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.27
• IUPAC Name: (2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• SMILES: O=C1NCCCN(C(=O)Cn2ncc3ccccc32)CCOc2cccc(c2)[C@H]2CN(C(=O)C=Cc3ccccc3)C[C@H]12
• InChI: InChI=1S/C34H35N5O4/c40-32(15-14-25-8-2-1-3-9-25)38-22-29-26-11-6-12-28(20-26)43-19-18-37(17-7-16-35-34(42)30(29)23-38)33(41)24-39-31-13-5-4-10-27(31)21-36-39/h1-6,8-15,20-21,29-30H,7,16-19,22-24H2,(H,35,42)/t29-,30+/m1/s1
• InChIKey: MDSLFVHSIDHIMQ-IHLOFXLRSA-N
• XLogP: 3.72
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The IUPAC name of (2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 171152150) is (2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

What is the SMILES notation for (2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The canonical SMILES for (2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is O=C1NCCCN(C(=O)Cn2ncc3ccccc32)CCOc2cccc(c2)[C@H]2CN(C(=O)C=Cc3ccccc3)C[C@H]12.

What is the InChIKey of (2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The InChIKey is MDSLFVHSIDHIMQ-IHLOFXLRSA-N. The full InChI is InChI=1S/C34H35N5O4/c40-32(15-14-25-8-2-1-3-9-25)38-22-29-26-11-6-12-28(20-26)43-19-18-37(17-7-16-35-34(42)30(29)23-38)33(41)24-39-31-13-5-4-10-27(31)21-36-39/h1-6,8-15,20-21,29-30H,7,16-19,22-24H2,(H,35,42)/t29-,30+/m1/s1.

What are the key properties of (2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

(2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 577.69 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 171152150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).