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

C20H28N4O6 — CID 23846998

IUPAC(2S,4R)-4-cyclopropyl-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cn1)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C20H28N4O6/c25-9-1-2-10-29-19-12-15(14-3-4-14)11-17(30-19)20(26)22-8-7-21-18-6-5-16(13-23-18)24(27)28/h5-6,11,13-15,19,25H,1-4,7-10,12H2,(H,21,23)(H,22,26)/t15-,19+/m1/s1
InChIKeyAHQGFVCYNXBLET-BEFAXECRSA-N
MW420.47 g/mol
LogP1.96
Rot. Bonds12

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

(2S,4R)-4-cyclopropyl-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23846998) has the molecular formula C20H28N4O6 and a molecular weight of 420.47 g/mol. Its IUPAC name is (2S,4R)-4-cyclopropyl-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-cyclopropyl-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23846998
Molecular FormulaC20H28N4O6
Molecular Weight420.47 g/mol
Exact Mass420.20
IUPAC Name(2S,4R)-4-cyclopropyl-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cn1)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C20H28N4O6/c25-9-1-2-10-29-19-12-15(14-3-4-14)11-17(30-19)20(26)22-8-7-21-18-6-5-16(13-23-18)24(27)28/h5-6,11,13-15,19,25H,1-4,7-10,12H2,(H,21,23)(H,22,26)/t15-,19+/m1/s1
InChIKeyAHQGFVCYNXBLET-BEFAXECRSA-N
XLogP1.96
TPSA135.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 (2S,4R)-4-cyclopropyl-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4R)-4-cyclopropyl-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23846998) is (2S,4R)-4-cyclopropyl-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4R)-4-cyclopropyl-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4R)-4-cyclopropyl-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCCNc1ccc([N+](=O)[O-])cn1)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4R)-4-cyclopropyl-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is AHQGFVCYNXBLET-BEFAXECRSA-N. The full InChI is InChI=1S/C20H28N4O6/c25-9-1-2-10-29-19-12-15(14-3-4-14)11-17(30-19)20(26)22-8-7-21-18-6-5-16(13-23-18)24(27)28/h5-6,11,13-15,19,25H,1-4,7-10,12H2,(H,21,23)(H,22,26)/t15-,19+/m1/s1.
What are the key properties of (2S,4R)-4-cyclopropyl-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4R)-4-cyclopropyl-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 1.96, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-cyclopropyl-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23846998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).