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

C25H30N4O8 — CID 6670826

IUPAC(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@@H](c2ccc3c(c2)OCO3)[C@H]1CCCO
InChIInChI=1S/C25H30N4O8/c1-2-34-25-18(4-3-11-30)19(16-5-7-20-21(12-16)36-15-35-20)13-22(37-25)24(31)27-10-9-26-23-8-6-17(14-28-23)29(32)33/h5-8,12-14,18-19,25,30H,2-4,9-11,15H2,1H3,(H,26,28)(H,27,31)/t18-,19+,25+/m1/s1
InChIKeyIOQDNSTWCGNMHK-WYEJZRMESA-N
MW514.54 g/mol
LogP2.70
Rot. Bonds12

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

(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670826) has the molecular formula C25H30N4O8 and a molecular weight of 514.54 g/mol. Its IUPAC name is (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6670826
Molecular FormulaC25H30N4O8
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC Name(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@@H](c2ccc3c(c2)OCO3)[C@H]1CCCO
InChIInChI=1S/C25H30N4O8/c1-2-34-25-18(4-3-11-30)19(16-5-7-20-21(12-16)36-15-35-20)13-22(37-25)24(31)27-10-9-26-23-8-6-17(14-28-23)29(32)33/h5-8,12-14,18-19,25,30H,2-4,9-11,15H2,1H3,(H,26,28)(H,27,31)/t18-,19+,25+/m1/s1
InChIKeyIOQDNSTWCGNMHK-WYEJZRMESA-N
XLogP2.70
TPSA154.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670826) is (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-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](c2ccc3c(c2)OCO3)[C@H]1CCCO.
What is the InChIKey of (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is IOQDNSTWCGNMHK-WYEJZRMESA-N. The full InChI is InChI=1S/C25H30N4O8/c1-2-34-25-18(4-3-11-30)19(16-5-7-20-21(12-16)36-15-35-20)13-22(37-25)24(31)27-10-9-26-23-8-6-17(14-28-23)29(32)33/h5-8,12-14,18-19,25,30H,2-4,9-11,15H2,1H3,(H,26,28)(H,27,31)/t18-,19+,25+/m1/s1.
What are the key properties of (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 2.70, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).