2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide

C23H30N4O3 — CID 162458400

About 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide

2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide (PubChem CID 162458400) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide
• PubChem CID: 162458400
• Molecular Formula: C23H30N4O3
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.23
• IUPAC Name: 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide
• SMILES: Cc1c(O)ccc2c1CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
• InChI: InChI=1S/C23H30N4O3/c1-15-20-8-10-27(13-17(20)5-6-21(15)29)14-19(28)12-25-23(30)16-7-9-24-22(11-16)26-18-3-2-4-18/h5-7,9,11,18-19,28-29H,2-4,8,10,12-14H2,1H3,(H,24,26)(H,25,30)/t19-/m0/s1
• InChIKey: BBRNHGPKGXTSLB-IBGZPJMESA-N
• XLogP: 2.21
• TPSA: 97.72 Ų
• H-Bond Donors: 4
• 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	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide?

The IUPAC name of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide (CID 162458400) is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide?

The canonical SMILES for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide is Cc1c(O)ccc2c1CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2.

What is the InChIKey of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide?

The InChIKey is BBRNHGPKGXTSLB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N4O3/c1-15-20-8-10-27(13-17(20)5-6-21(15)29)14-19(28)12-25-23(30)16-7-9-24-22(11-16)26-18-3-2-4-18/h5-7,9,11,18-19,28-29H,2-4,8,10,12-14H2,1H3,(H,24,26)(H,25,30)/t19-/m0/s1.

What are the key properties of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide?

2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-(6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide is sourced from PubChem (CID 162458400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).