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

C26H28N4O9 — CID 6669804

IUPAC(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cn1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCOCCO)O1
InChIInChI=1S/C26H28N4O9/c31-9-10-36-11-12-37-24-14-17(20-16-38-21-4-2-1-3-19(21)25(20)32)13-22(39-24)26(33)28-8-7-27-23-6-5-18(15-29-23)30(34)35/h1-6,13,15-17,24,31H,7-12,14H2,(H,27,29)(H,28,33)/t17-,24+/m0/s1
InChIKeyFTHDBROWVQBVSE-BXKMTCNYSA-N
MW540.53 g/mol
LogP2.06
Rot. Bonds13

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

(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669804) has the molecular formula C26H28N4O9 and a molecular weight of 540.53 g/mol. Its IUPAC name is (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6669804
Molecular FormulaC26H28N4O9
Molecular Weight540.53 g/mol
Exact Mass540.19
IUPAC Name(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cn1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCOCCO)O1
InChIInChI=1S/C26H28N4O9/c31-9-10-36-11-12-37-24-14-17(20-16-38-21-4-2-1-3-19(21)25(20)32)13-22(39-24)26(33)28-8-7-27-23-6-5-18(15-29-23)30(34)35/h1-6,13,15-17,24,31H,7-12,14H2,(H,27,29)(H,28,33)/t17-,24+/m0/s1
InChIKeyFTHDBROWVQBVSE-BXKMTCNYSA-N
XLogP2.06
TPSA175.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669804) is (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-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 (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCCNc1ccc([N+](=O)[O-])cn1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCOCCO)O1.
What is the InChIKey of (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is FTHDBROWVQBVSE-BXKMTCNYSA-N. The full InChI is InChI=1S/C26H28N4O9/c31-9-10-36-11-12-37-24-14-17(20-16-38-21-4-2-1-3-19(21)25(20)32)13-22(39-24)26(33)28-8-7-27-23-6-5-18(15-29-23)30(34)35/h1-6,13,15-17,24,31H,7-12,14H2,(H,27,29)(H,28,33)/t17-,24+/m0/s1.
What are the key properties of (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-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 540.53 g/mol, XLogP of 2.06, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-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 6669804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).