3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone

C18H23N5O2 — CID 154783959

About 3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone

3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 154783959) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: 3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 154783959
• Molecular Formula: C18H23N5O2
• Molecular Weight: 341.42 g/mol
• Exact Mass: 341.19
• IUPAC Name: 3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone
• SMILES: CN(C)[C@@H]1CN(C(=O)c2ccc3c(c2)CCOC3)C[C@@H]1n1ccnn1
• InChI: InChI=1S/C18H23N5O2/c1-21(2)16-10-22(11-17(16)23-7-6-19-20-23)18(24)14-3-4-15-12-25-8-5-13(15)9-14/h3-4,6-7,9,16-17H,5,8,10-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: VCKMXTFJLWYBOO-SJORKVTESA-N
• XLogP: 0.98
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.42
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of 3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone (CID 154783959) is 3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for 3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for 3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone is CN(C)[C@@H]1CN(C(=O)c2ccc3c(c2)CCOC3)C[C@@H]1n1ccnn1.

What is the InChIKey of 3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone?

The InChIKey is VCKMXTFJLWYBOO-SJORKVTESA-N. The full InChI is InChI=1S/C18H23N5O2/c1-21(2)16-10-22(11-17(16)23-7-6-19-20-23)18(24)14-3-4-15-12-25-8-5-13(15)9-14/h3-4,6-7,9,16-17H,5,8,10-12H2,1-2H3/t16-,17+/m1/s1.

What are the key properties of 3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone?

3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 341.42 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 154783959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).