N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide

About N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide

N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide (PubChem CID 54645300) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound Name	N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
PubChem CID	54645300
Molecular Formula	C20H26N2O5
Molecular Weight	374.44 g/mol
Exact Mass	374.18
IUPAC Name	N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
SMILES	COc1cccc(CNC(=O)C[C@H]2C=C[C@H](NC(=O)C3CC3)[C@@H](CO)O2)c1
InChI	InChI=1S/C20H26N2O5/c1-26-15-4-2-3-13(9-15)11-21-19(24)10-16-7-8-17(18(12-23)27-16)22-20(25)14-5-6-14/h2-4,7-9,14,16-18,23H,5-6,10-12H2,1H3,(H,21,24)(H,22,25)/t16-,17+,18-/m1/s1
InChIKey	VFXNSGNFMQFRLQ-FGTMMUONSA-N
XLogP	0.91
TPSA	96.89 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide (CID 54645300) is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide is COc1cccc(CNC(=O)C[C@H]2C=C[C@H](NC(=O)C3CC3)[C@@H](CO)O2)c1.

What is the InChIKey of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide?

The InChIKey is VFXNSGNFMQFRLQ-FGTMMUONSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-26-15-4-2-3-13(9-15)11-21-19(24)10-16-7-8-17(18(12-23)27-16)22-20(25)14-5-6-14/h2-4,7-9,14,16-18,23H,5-6,10-12H2,1H3,(H,21,24)(H,22,25)/t16-,17+,18-/m1/s1.

What are the key properties of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide?

N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide has a molecular weight of 374.44 g/mol, XLogP of 0.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 54645300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).