(1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H30N4O — CID 172669022

About (1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172669022) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is (1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 172669022
• Molecular Formula: C26H30N4O
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.24
• IUPAC Name: (1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(CN2CCCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cccc3cnccc23)C1
• InChI: InChI=1S/C26H30N4O/c31-26-22(17-28-10-1-2-11-28)6-7-25-23-12-19(15-30(25)26)14-29(18-23)16-21-5-3-4-20-13-27-9-8-24(20)21/h3-9,13,19,23H,1-2,10-12,14-18H2/t19-,23+/m0/s1
• InChIKey: ZTHIAOZFYKPXRT-WMZHIEFXSA-N
• XLogP: 3.61
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172669022) is (1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(CN2CCCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cccc3cnccc23)C1.

What is the InChIKey of (1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is ZTHIAOZFYKPXRT-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H30N4O/c31-26-22(17-28-10-1-2-11-28)6-7-25-23-12-19(15-30(25)26)14-29(18-23)16-21-5-3-4-20-13-27-9-8-24(20)21/h3-9,13,19,23H,1-2,10-12,14-18H2/t19-,23+/m0/s1.

What are the key properties of (1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 414.55 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172669022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).