N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide

About N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide

N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide (PubChem CID 54639757) has the molecular formula C21H21Cl2N3O4 and a molecular weight of 450.32 g/mol. Its IUPAC name is N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name	N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide
PubChem CID	54639757
Molecular Formula	C21H21Cl2N3O4
Molecular Weight	450.32 g/mol
Exact Mass	449.09
IUPAC Name	N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide
SMILES	O=C(C[C@H]1C=C[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1
InChI	InChI=1S/C21H21Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-8,11,15,18-19,27H,9-10,12H2,(H,25,28)(H,26,29)/t15-,18+,19+/m1/s1
InChIKey	NAYAIYZQZRPBRZ-MNEFBYGVSA-N
XLogP	2.51
TPSA	100.55 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.32
LogP ≤ 5	2.51
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-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide (CID 54639757) is N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide is O=C(C[C@H]1C=C[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide?

The InChIKey is NAYAIYZQZRPBRZ-MNEFBYGVSA-N. The full InChI is InChI=1S/C21H21Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-8,11,15,18-19,27H,9-10,12H2,(H,25,28)(H,26,29)/t15-,18+,19+/m1/s1.

What are the key properties of N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide?

N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide has a molecular weight of 450.32 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 54639757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).