(3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal

C16H25N3O2 — CID 146186697

IUPAC(3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal
SMILESCOCC(C=O)[C@H](N)c1cncc(N2CCCC[C@@H]2C)c1
InChIInChI=1S/C16H25N3O2/c1-12-5-3-4-6-19(12)15-7-13(8-18-9-15)16(17)14(10-20)11-21-2/h7-10,12,14,16H,3-6,11,17H2,1-2H3/t12-,14?,16+/m0/s1
InChIKeyIGAJCBLTZOWHLW-RAAOQPIXSA-N
MW291.40 g/mol
LogP1.92
Rot. Bonds6

About (3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal

(3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal (PubChem CID 146186697) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is (3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal.

Molecular Properties

Compound Name(3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal
PubChem CID146186697
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name(3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal
SMILESCOCC(C=O)[C@H](N)c1cncc(N2CCCC[C@@H]2C)c1
InChIInChI=1S/C16H25N3O2/c1-12-5-3-4-6-19(12)15-7-13(8-18-9-15)16(17)14(10-20)11-21-2/h7-10,12,14,16H,3-6,11,17H2,1-2H3/t12-,14?,16+/m0/s1
InChIKeyIGAJCBLTZOWHLW-RAAOQPIXSA-N
XLogP1.92
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal?
The IUPAC name of (3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal (CID 146186697) is (3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal.
What is the SMILES notation for (3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal?
The canonical SMILES for (3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal is COCC(C=O)[C@H](N)c1cncc(N2CCCC[C@@H]2C)c1.
What is the InChIKey of (3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal?
The InChIKey is IGAJCBLTZOWHLW-RAAOQPIXSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-5-3-4-6-19(12)15-7-13(8-18-9-15)16(17)14(10-20)11-21-2/h7-10,12,14,16H,3-6,11,17H2,1-2H3/t12-,14?,16+/m0/s1.
What are the key properties of (3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal?
(3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal has a molecular weight of 291.40 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-(methoxymethyl)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]propanal is sourced from PubChem (CID 146186697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).