2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide

C21H31N3O2 — CID 72695393

About 2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide

2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide (PubChem CID 72695393) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide
• PubChem CID: 72695393
• Molecular Formula: C21H31N3O2
• Molecular Weight: 357.50 g/mol
• Exact Mass: 357.24
• IUPAC Name: 2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide
• SMILES: C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(CCNC(=O)CN)CCN2CC1CC1
• InChI: InChI=1S/C21H31N3O2/c1-14-19-10-16-4-5-17(25)11-18(16)21(14,6-8-23-20(26)12-22)7-9-24(19)13-15-2-3-15/h4-5,11,14-15,19,25H,2-3,6-10,12-13,22H2,1H3,(H,23,26)/t14-,19+,21+/m0/s1
• InChIKey: IWOLENZRBYSMFW-UQIDSAAFSA-N
• XLogP: 1.77
• TPSA: 78.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.50
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide?

The IUPAC name of 2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide (CID 72695393) is 2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide.

What is the SMILES notation for 2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide?

The canonical SMILES for 2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide is C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(CCNC(=O)CN)CCN2CC1CC1.

What is the InChIKey of 2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide?

The InChIKey is IWOLENZRBYSMFW-UQIDSAAFSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-14-19-10-16-4-5-17(25)11-18(16)21(14,6-8-23-20(26)12-22)7-9-24(19)13-15-2-3-15/h4-5,11,14-15,19,25H,2-3,6-10,12-13,22H2,1H3,(H,23,26)/t14-,19+,21+/m0/s1.

What are the key properties of 2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide?

2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide has a molecular weight of 357.50 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide is sourced from PubChem (CID 72695393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).