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

C27H30N3O4+ — CID 11941340

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

(1R,9S)-11-(furan-2-carbonyl)-5-[2-(morpholin-4-ium-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11941340) has the molecular formula C27H30N3O4+ and a molecular weight of 460.55 g/mol. Its IUPAC name is (1R,9S)-11-(furan-2-carbonyl)-5-[2-(morpholin-4-ium-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-(furan-2-carbonyl)-5-[2-(morpholin-4-ium-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 11941340
• Molecular Formula: C27H30N3O4+
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.22
• IUPAC Name: (1R,9S)-11-(furan-2-carbonyl)-5-[2-(morpholin-4-ium-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1ccco1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3C[NH+]3CCOCC3)c(=O)n1C2
• InChI: InChI=1S/C27H29N3O4/c31-26-23(22-5-2-1-4-20(22)17-28-9-12-33-13-10-28)7-8-24-21-14-19(16-30(24)26)15-29(18-21)27(32)25-6-3-11-34-25/h1-8,11,19,21H,9-10,12-18H2/p+1/t19-,21+/m0/s1
• InChIKey: WBXKPTVLMSDLBX-PZJWPPBQSA-O
• XLogP: 1.78
• TPSA: 69.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-11-(furan-2-carbonyl)-5-[2-(morpholin-4-ium-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11941340) is (1R,9S)-11-(furan-2-carbonyl)-5-[2-(morpholin-4-ium-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1R,9S)-11-(furan-2-carbonyl)-5-[2-(morpholin-4-ium-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccco1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3C[NH+]3CCOCC3)c(=O)n1C2.

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

The InChIKey is WBXKPTVLMSDLBX-PZJWPPBQSA-O. The full InChI is InChI=1S/C27H29N3O4/c31-26-23(22-5-2-1-4-20(22)17-28-9-12-33-13-10-28)7-8-24-21-14-19(16-30(24)26)15-29(18-21)27(32)25-6-3-11-34-25/h1-8,11,19,21H,9-10,12-18H2/p+1/t19-,21+/m0/s1.

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

(1R,9S)-11-(furan-2-carbonyl)-5-[2-(morpholin-4-ium-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 460.55 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-(furan-2-carbonyl)-5-[2-(morpholin-4-ium-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11941340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).