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

C24H34N2O3 — CID 118972707

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

1-[2-[(1S,9S,13S)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]cyclopropane-1-carboxylic acid (PubChem CID 118972707) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[2-[(1S,9S,13S)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(1S,9S,13S)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]cyclopropane-1-carboxylic acid
• PubChem CID: 118972707
• Molecular Formula: C24H34N2O3
• Molecular Weight: 398.55 g/mol
• Exact Mass: 398.26
• IUPAC Name: 1-[2-[(1S,9S,13S)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]cyclopropane-1-carboxylic acid
• SMILES: COc1ccc2c(c1)[C@@]1(CCNC3(C(=O)O)CC3)CCN(CC3CC3)[C@@H](C2)[C@H]1C
• InChI: InChI=1S/C24H34N2O3/c1-16-21-13-18-5-6-19(29-2)14-20(18)23(16,10-12-26(21)15-17-3-4-17)9-11-25-24(7-8-24)22(27)28/h5-6,14,16-17,21,25H,3-4,7-13,15H2,1-2H3,(H,27,28)/t16-,21+,23+/m1/s1
• InChIKey: KDNAYGPUFKJOSB-HNKPZJSLSA-N
• XLogP: 3.21
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.55
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(1S,9S,13S)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]cyclopropane-1-carboxylic acid (CID 118972707) is 1-[2-[(1S,9S,13S)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[(1S,9S,13S)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]cyclopropane-1-carboxylic acid is COc1ccc2c(c1)[C@@]1(CCNC3(C(=O)O)CC3)CCN(CC3CC3)[C@@H](C2)[C@H]1C.

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

The InChIKey is KDNAYGPUFKJOSB-HNKPZJSLSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-16-21-13-18-5-6-19(29-2)14-20(18)23(16,10-12-26(21)15-17-3-4-17)9-11-25-24(7-8-24)22(27)28/h5-6,14,16-17,21,25H,3-4,7-13,15H2,1-2H3,(H,27,28)/t16-,21+,23+/m1/s1.

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

1-[2-[(1S,9S,13S)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]cyclopropane-1-carboxylic acid has a molecular weight of 398.55 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1S,9S,13S)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118972707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).