(11S)-11-[3-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C39H49N13O6 — CID 146436416

About (11S)-11-[3-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-11-[3-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 146436416) has the molecular formula C39H49N13O6 and a molecular weight of 795.91 g/mol. Its IUPAC name is (11S)-11-[3-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: (11S)-11-[3-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• PubChem CID: 146436416
• Molecular Formula: C39H49N13O6
• Molecular Weight: 795.91 g/mol
• Exact Mass: 795.39
• IUPAC Name: (11S)-11-[3-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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](CCCn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC)c21)CO3
• InChI: InChI=1S/C39H49N13O6/c1-6-50-28(14-21(3)47-50)36(55)45-38-43-26-16-23(34(40)53)18-30(57-13-9-11-42-5)32(26)49(38)12-8-10-25-20-58-31-19-24(35(41)54)17-27-33(31)52(25)39(44-27)46-37(56)29-15-22(4)48-51(29)7-2/h14-19,25,36,42,55H,6-13,20H2,1-5H3,(H2,40,53)(H2,41,54)(H,43,45)(H,44,46,56)/t25-,36?/m0/s1
• InChIKey: GIOHWAWXLAGVCL-XFCCSEHESA-N
• XLogP: 3.39
• TPSA: 249.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.91
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (11S)-11-[3-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 146436416) is (11S)-11-[3-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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)-11-[3-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The canonical SMILES for (11S)-11-[3-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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](CCCn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC)c21)CO3.

What is the InChIKey of (11S)-11-[3-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The InChIKey is GIOHWAWXLAGVCL-XFCCSEHESA-N. The full InChI is InChI=1S/C39H49N13O6/c1-6-50-28(14-21(3)47-50)36(55)45-38-43-26-16-23(34(40)53)18-30(57-13-9-11-42-5)32(26)49(38)12-8-10-25-20-58-31-19-24(35(41)54)17-27-33(31)52(25)39(44-27)46-37(56)29-15-22(4)48-51(29)7-2/h14-19,25,36,42,55H,6-13,20H2,1-5H3,(H2,40,53)(H2,41,54)(H,43,45)(H,44,46,56)/t25-,36?/m0/s1.

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

(11S)-11-[3-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 795.91 g/mol, XLogP of 3.39, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-[3-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 146436416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).