[(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C33H44N6O3 — CID 166815248

About [(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166815248) has the molecular formula C33H44N6O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 166815248
• Molecular Formula: C33H44N6O3
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.35
• IUPAC Name: [(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCCCCCCOC5(C)C)n(C)c12
• InChI: InChI=1S/C33H44N6O3/c1-33(2)28-14-13-22-19-26(39(30(22)36-28)16-9-7-5-6-8-10-17-42-33)31-35-25-18-23(20-27(41-4)29(25)37(31)3)32(40)38-15-11-12-24(34)21-38/h13-14,18-20,24H,5-12,15-17,21,34H2,1-4H3/t24-/m1/s1
• InChIKey: MLFZVKBQFQQLTN-XMMPIXPASA-N
• XLogP: 5.77
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166815248) is [(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCCCCCCOC5(C)C)n(C)c12.

What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is MLFZVKBQFQQLTN-XMMPIXPASA-N. The full InChI is InChI=1S/C33H44N6O3/c1-33(2)28-14-13-22-19-26(39(30(22)36-28)16-9-7-5-6-8-10-17-42-33)31-35-25-18-23(20-27(41-4)29(25)37(31)3)32(40)38-15-11-12-24(34)21-38/h13-14,18-20,24H,5-12,15-17,21,34H2,1-4H3/t24-/m1/s1.

What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 572.75 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166815248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).