(1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C21H25N3O4 — CID 75410360

About (1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

(1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 75410360) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

• Compound Name: (1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
• PubChem CID: 75410360
• Molecular Formula: C21H25N3O4
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.18
• IUPAC Name: (1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
• SMILES: COCCN1C(=O)[C@@H]2C[C@@H](CN2Cc2cccc(OC)n2)Oc2ccccc21
• InChI: InChI=1S/C21H25N3O4/c1-26-11-10-24-17-7-3-4-8-19(17)28-16-12-18(21(24)25)23(14-16)13-15-6-5-9-20(22-15)27-2/h3-9,16,18H,10-14H2,1-2H3/t16-,18-/m0/s1
• InChIKey: XMROGCHICTXIFB-WMZOPIPTSA-N
• XLogP: 2.11
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The IUPAC name of (1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 75410360) is (1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

What is the SMILES notation for (1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The canonical SMILES for (1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is COCCN1C(=O)[C@@H]2C[C@@H](CN2Cc2cccc(OC)n2)Oc2ccccc21.

What is the InChIKey of (1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The InChIKey is XMROGCHICTXIFB-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-26-11-10-24-17-7-3-4-8-19(17)28-16-12-18(21(24)25)23(14-16)13-15-6-5-9-20(22-15)27-2/h3-9,16,18H,10-14H2,1-2H3/t16-,18-/m0/s1.

What are the key properties of (1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

(1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 383.45 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 75410360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).