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

C27H30N4O8 — CID 6670877

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

(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670877) has the molecular formula C27H30N4O8 and a molecular weight of 538.56 g/mol. Its IUPAC name is (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6670877
• Molecular Formula: C27H30N4O8
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.21
• IUPAC Name: (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CCO[C@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@@H](c2coc3ccccc3c2=O)[C@H]1CCCO
• InChI: InChI=1S/C27H30N4O8/c1-2-37-27-18(7-5-13-32)20(21-16-38-22-8-4-3-6-19(22)25(21)33)14-23(39-27)26(34)29-12-11-28-24-10-9-17(15-30-24)31(35)36/h3-4,6,8-10,14-16,18,20,27,32H,2,5,7,11-13H2,1H3,(H,28,30)(H,29,34)/t18-,20-,27+/m1/s1
• InChIKey: KOCUBXOWHJSMOL-HMTCLSAISA-N
• XLogP: 3.07
• TPSA: 166.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670877) is (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

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

The canonical SMILES for (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@@H](c2coc3ccccc3c2=O)[C@H]1CCCO.

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

The InChIKey is KOCUBXOWHJSMOL-HMTCLSAISA-N. The full InChI is InChI=1S/C27H30N4O8/c1-2-37-27-18(7-5-13-32)20(21-16-38-22-8-4-3-6-19(22)25(21)33)14-23(39-27)26(34)29-12-11-28-24-10-9-17(15-30-24)31(35)36/h3-4,6,8-10,14-16,18,20,27,32H,2,5,7,11-13H2,1H3,(H,28,30)(H,29,34)/t18-,20-,27+/m1/s1.

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

(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 3.07, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).