N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide

C26H36N4O2 — CID 153036194

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide (PubChem CID 153036194) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide
• PubChem CID: 153036194
• Molecular Formula: C26H36N4O2
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.28
• IUPAC Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide
• SMILES: CN1CCCCC1CCc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1
• InChI: InChI=1S/C26H36N4O2/c1-29-14-5-4-8-24(29)10-9-23-16-21(11-13-27-23)26(32)28-17-25(31)19-30-15-12-20-6-2-3-7-22(20)18-30/h2-3,6-7,11,13,16,24-25,31H,4-5,8-10,12,14-15,17-19H2,1H3,(H,28,32)/t24?,25-/m0/s1
• InChIKey: VEUDTYUCAAAHKJ-BBMPLOMVSA-N
• XLogP: 2.65
• TPSA: 68.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide?

The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide (CID 153036194) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide is CN1CCCCC1CCc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.

What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide?

The InChIKey is VEUDTYUCAAAHKJ-BBMPLOMVSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-29-14-5-4-8-24(29)10-9-23-16-21(11-13-27-23)26(32)28-17-25(31)19-30-15-12-20-6-2-3-7-22(20)18-30/h2-3,6-7,11,13,16,24-25,31H,4-5,8-10,12,14-15,17-19H2,1H3,(H,28,32)/t24?,25-/m0/s1.

What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide?

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 153036194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).