(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C25H32N4O7 — CID 23902845

About (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23902845) has the molecular formula C25H32N4O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 23902845
• Molecular Formula: C25H32N4O7
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.23
• IUPAC Name: (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CCO[C@@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@H](c2ccc(OC)cc2)[C@H]1CCCO
• InChI: InChI=1S/C25H32N4O7/c1-3-35-25-20(5-4-14-30)21(17-6-9-19(34-2)10-7-17)15-22(36-25)24(31)27-13-12-26-23-11-8-18(16-28-23)29(32)33/h6-11,15-16,20-21,25,30H,3-5,12-14H2,1-2H3,(H,26,28)(H,27,31)/t20-,21-,25-/m1/s1
• InChIKey: VDFCJKUJHQWMIR-DNRQZRRGSA-N
• XLogP: 2.98
• TPSA: 145.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23902845) is (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@H](c2ccc(OC)cc2)[C@H]1CCCO.

What is the InChIKey of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is VDFCJKUJHQWMIR-DNRQZRRGSA-N. The full InChI is InChI=1S/C25H32N4O7/c1-3-35-25-20(5-4-14-30)21(17-6-9-19(34-2)10-7-17)15-22(36-25)24(31)27-13-12-26-23-11-8-18(16-28-23)29(32)33/h6-11,15-16,20-21,25,30H,3-5,12-14H2,1-2H3,(H,26,28)(H,27,31)/t20-,21-,25-/m1/s1.

What are the key properties of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 500.55 g/mol, XLogP of 2.98, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23902845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).