4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C28H36N4O10 — CID 4251225

IUPAC4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCOC1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=CC(c2ccc3c(c2)OCO3)C1CCOCCOCCO
InChIInChI=1S/C28H36N4O10/c1-2-39-28-21(7-11-37-13-14-38-12-10-33)22(19-3-5-23-24(15-19)41-18-40-23)16-25(42-28)27(34)30-9-8-29-26-6-4-20(17-31-26)32(35)36/h3-6,15-17,21-22,28,33H,2,7-14,18H2,1H3,(H,29,31)(H,30,34)
InChIKeyHPCDENUNTOXCTI-UHFFFAOYSA-N
MW588.61 g/mol
LogP2.34
Rot. Bonds17

About 4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 4251225) has the molecular formula C28H36N4O10 and a molecular weight of 588.61 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID4251225
Molecular FormulaC28H36N4O10
Molecular Weight588.61 g/mol
Exact Mass588.24
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCOC1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=CC(c2ccc3c(c2)OCO3)C1CCOCCOCCO
InChIInChI=1S/C28H36N4O10/c1-2-39-28-21(7-11-37-13-14-38-12-10-33)22(19-3-5-23-24(15-19)41-18-40-23)16-25(42-28)27(34)30-9-8-29-26-6-4-20(17-31-26)32(35)36/h3-6,15-17,21-22,28,33H,2,7-14,18H2,1H3,(H,29,31)(H,30,34)
InChIKeyHPCDENUNTOXCTI-UHFFFAOYSA-N
XLogP2.34
TPSA172.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 4251225) is 4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCOC1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=CC(c2ccc3c(c2)OCO3)C1CCOCCOCCO.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is HPCDENUNTOXCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O10/c1-2-39-28-21(7-11-37-13-14-38-12-10-33)22(19-3-5-23-24(15-19)41-18-40-23)16-25(42-28)27(34)30-9-8-29-26-6-4-20(17-31-26)32(35)36/h3-6,15-17,21-22,28,33H,2,7-14,18H2,1H3,(H,29,31)(H,30,34).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 588.61 g/mol, XLogP of 2.34, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 4251225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).