(1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H27N5O2 — CID 172655761

About (1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172655761) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 172655761
• Molecular Formula: C21H27N5O2
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.22
• IUPAC Name: (1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cnccn2)C1
• InChI: InChI=1S/C21H27N5O2/c27-21-17(13-24-5-7-28-8-6-24)1-2-20-18-9-16(12-26(20)21)11-25(14-18)15-19-10-22-3-4-23-19/h1-4,10,16,18H,5-9,11-15H2/t16-,18+/m0/s1
• InChIKey: YGAAAPNCSIOBBH-FUHWJXTLSA-N
• XLogP: 1.09
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172655761) is (1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cnccn2)C1.

What is the InChIKey of (1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is YGAAAPNCSIOBBH-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H27N5O2/c27-21-17(13-24-5-7-28-8-6-24)1-2-20-18-9-16(12-26(20)21)11-25(14-18)15-19-10-22-3-4-23-19/h1-4,10,16,18H,5-9,11-15H2/t16-,18+/m0/s1.

What are the key properties of (1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 381.48 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172655761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).