2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid

C22H32N2O3 — CID 118972704

About 2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid

2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid (PubChem CID 118972704) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid
• PubChem CID: 118972704
• Molecular Formula: C22H32N2O3
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.24
• IUPAC Name: 2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid
• SMILES: COc1ccc2c(c1)[C@]1(CCNCC(=O)O)CCN(CC3CC3)[C@H](C2)[C@@H]1C
• InChI: InChI=1S/C22H32N2O3/c1-15-20-11-17-5-6-18(27-2)12-19(17)22(15,7-9-23-13-21(25)26)8-10-24(20)14-16-3-4-16/h5-6,12,15-16,20,23H,3-4,7-11,13-14H2,1-2H3,(H,25,26)/t15-,20+,22+/m0/s1
• InChIKey: RUYBDGIWFHRVNM-ZAOYMGCJSA-N
• XLogP: 2.67
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid?

The IUPAC name of 2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid (CID 118972704) is 2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid.

What is the SMILES notation for 2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid?

The canonical SMILES for 2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid is COc1ccc2c(c1)[C@]1(CCNCC(=O)O)CCN(CC3CC3)[C@H](C2)[C@@H]1C.

What is the InChIKey of 2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid?

The InChIKey is RUYBDGIWFHRVNM-ZAOYMGCJSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-15-20-11-17-5-6-18(27-2)12-19(17)22(15,7-9-23-13-21(25)26)8-10-24(20)14-16-3-4-16/h5-6,12,15-16,20,23H,3-4,7-11,13-14H2,1-2H3,(H,25,26)/t15-,20+,22+/m0/s1.

What are the key properties of 2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid?

2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid has a molecular weight of 372.51 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid is sourced from PubChem (CID 118972704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).