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

C18H30N4O2 — CID 118671114

IUPAC(2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one
SMILESCCCCCCN(N)[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccncc1
InChIInChI=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
InChIKeyYUKBVOADPAFEGE-SJORKVTESA-N
MW334.46 g/mol
LogP1.86
Rot. Bonds9

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 CID118671114
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(2R,3S)-2-[amino(hexyl)amino]-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one
SMILESCCCCCCN(N)[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccncc1
InChIInChI=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
InChIKeyYUKBVOADPAFEGE-SJORKVTESA-N
XLogP1.86
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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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).