N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide

C23H30N4O3 — CID 139297146

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide (PubChem CID 139297146) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide
• PubChem CID: 139297146
• Molecular Formula: C23H30N4O3
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.23
• IUPAC Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide
• SMILES: Cc1cnc(N[C@H]2CCOC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C23H30N4O3/c1-16-11-24-22(26-19-7-9-30-15-19)10-21(16)23(29)25-12-20(28)14-27-8-6-17-4-2-3-5-18(17)13-27/h2-5,10-11,19-20,28H,6-9,12-15H2,1H3,(H,24,26)(H,25,29)/t19-,20-/m0/s1
• InChIKey: NTNXCLRYKIRGFC-PMACEKPBSA-N
• XLogP: 1.74
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide?

The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide (CID 139297146) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide is Cc1cnc(N[C@H]2CCOC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.

What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide?

The InChIKey is NTNXCLRYKIRGFC-PMACEKPBSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-16-11-24-22(26-19-7-9-30-15-19)10-21(16)23(29)25-12-20(28)14-27-8-6-17-4-2-3-5-18(17)13-27/h2-5,10-11,19-20,28H,6-9,12-15H2,1H3,(H,24,26)(H,25,29)/t19-,20-/m0/s1.

What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide?

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 139297146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).