(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide

C25H34N2O7 — CID 6671110

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCCN2CCCC2=O)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO
InChIInChI=1S/C25H34N2O7/c1-2-31-25-18(6-4-13-28)19(17-8-9-20-21(14-17)33-16-32-20)15-22(34-25)24(30)26-10-5-12-27-11-3-7-23(27)29/h8-9,14-15,18-19,25,28H,2-7,10-13,16H2,1H3,(H,26,30)/t18-,19-,25-/m1/s1
InChIKeyUSVPCEVKWSIGSQ-MPCDZSKCSA-N
MW474.55 g/mol
LogP2.29
Rot. Bonds11

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671110) has the molecular formula C25H34N2O7 and a molecular weight of 474.55 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671110
Molecular FormulaC25H34N2O7
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCCN2CCCC2=O)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO
InChIInChI=1S/C25H34N2O7/c1-2-31-25-18(6-4-13-28)19(17-8-9-20-21(14-17)33-16-32-20)15-22(34-25)24(30)26-10-5-12-27-11-3-7-23(27)29/h8-9,14-15,18-19,25,28H,2-7,10-13,16H2,1H3,(H,26,30)/t18-,19-,25-/m1/s1
InChIKeyUSVPCEVKWSIGSQ-MPCDZSKCSA-N
XLogP2.29
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671110) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCCCN2CCCC2=O)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is USVPCEVKWSIGSQ-MPCDZSKCSA-N. The full InChI is InChI=1S/C25H34N2O7/c1-2-31-25-18(6-4-13-28)19(17-8-9-20-21(14-17)33-16-32-20)15-22(34-25)24(30)26-10-5-12-27-11-3-7-23(27)29/h8-9,14-15,18-19,25,28H,2-7,10-13,16H2,1H3,(H,26,30)/t18-,19-,25-/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 474.55 g/mol, XLogP of 2.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).