2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide

C26H36N4O4 — CID 110195525

About 2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide

2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide (PubChem CID 110195525) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide
• PubChem CID: 110195525
• Molecular Formula: C26H36N4O4
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.27
• IUPAC Name: 2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide
• SMILES: COc1cccc(CC(=O)NC2CCN(C(=O)N3C[C@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)c1
• InChI: InChI=1S/C26H36N4O4/c1-34-22-5-2-4-18(13-22)14-24(31)27-21-8-10-28(11-9-21)26(33)29-15-19-12-20(17-29)23-6-3-7-25(32)30(23)16-19/h2,4-5,13,19-21,23H,3,6-12,14-17H2,1H3,(H,27,31)/t19-,20-,23-/m1/s1
• InChIKey: QHDDBCZKQBHHFN-TXTKFYIRSA-N
• XLogP: 2.27
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide?

The IUPAC name of 2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide (CID 110195525) is 2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide.

What is the SMILES notation for 2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide?

The canonical SMILES for 2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide is COc1cccc(CC(=O)NC2CCN(C(=O)N3C[C@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)c1.

What is the InChIKey of 2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide?

The InChIKey is QHDDBCZKQBHHFN-TXTKFYIRSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-34-22-5-2-4-18(13-22)14-24(31)27-21-8-10-28(11-9-21)26(33)29-15-19-12-20(17-29)23-6-3-7-25(32)30(23)16-19/h2,4-5,13,19-21,23H,3,6-12,14-17H2,1H3,(H,27,31)/t19-,20-,23-/m1/s1.

What are the key properties of 2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide?

2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide has a molecular weight of 468.60 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 110195525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).