(2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one

C18H30N4O2 — CID 118671114

About (2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one

(2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 118671114) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: (2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 118671114
• Molecular Formula: C18H30N4O2
• Molecular Weight: 334.46 g/mol
• Exact Mass: 334.24
• IUPAC Name: (2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one
• SMILES: CCCCCCN(N)[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccncc1
• InChI: InChI=1S/C18H30N4O2/c1-2-3-4-5-14-22(19)16(18(24)21-12-6-7-13-21)17(23)15-8-10-20-11-9-15/h8-11,16-17,23H,2-7,12-14,19H2,1H3/t16-,17+/m1/s1
• InChIKey: YUKBVOADPAFEGE-SJORKVTESA-N
• XLogP: 1.86
• TPSA: 82.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.46
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one?

The IUPAC name of (2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one (CID 118671114) is (2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one.

What is the SMILES notation for (2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one?

The canonical SMILES for (2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one is CCCCCCN(N)[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccncc1.

What is the InChIKey of (2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one?

The InChIKey is YUKBVOADPAFEGE-SJORKVTESA-N. The full InChI is InChI=1S/C18H30N4O2/c1-2-3-4-5-14-22(19)16(18(24)21-12-6-7-13-21)17(23)15-8-10-20-11-9-15/h8-11,16-17,23H,2-7,12-14,19H2,1H3/t16-,17+/m1/s1.

What are the key properties of (2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one?

(2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 334.46 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 118671114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).