(1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H27N5O3 — CID 176504694

About (1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176504694) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is (1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 176504694
• Molecular Formula: C20H27N5O3
• Molecular Weight: 385.47 g/mol
• Exact Mass: 385.21
• IUPAC Name: (1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CN(Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)CO)C1)Cc1nccn1C
• InChI: InChI=1S/C20H27N5O3/c1-22(12-18-21-5-6-23(18)2)10-15-3-4-17-16-7-14(9-25(17)20(15)28)8-24(11-16)19(27)13-26/h3-6,14,16,26H,7-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: YUBGLKRFVDKPAI-GOEBONIOSA-N
• XLogP: 0.15
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.47
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176504694) is (1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)CO)C1)Cc1nccn1C.

What is the InChIKey of (1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is YUBGLKRFVDKPAI-GOEBONIOSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-22(12-18-21-5-6-23(18)2)10-15-3-4-17-16-7-14(9-25(17)20(15)28)8-24(11-16)19(27)13-26/h3-6,14,16,26H,7-13H2,1-2H3/t14-,16+/m0/s1.

What are the key properties of (1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 385.47 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176504694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).