7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide

C26H30N2O5 — CID 87601465

IUPAC7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide
SMILESCCCc1c(OCC)ccc2cc(C(=O)Nc3ccc(CN4CC[C@H](O)C4)cc3)c(=O)oc12
InChIInChI=1S/C26H30N2O5/c1-3-5-21-23(32-4-2)11-8-18-14-22(26(31)33-24(18)21)25(30)27-19-9-6-17(7-10-19)15-28-13-12-20(29)16-28/h6-11,14,20,29H,3-5,12-13,15-16H2,1-2H3,(H,27,30)/t20-/m0/s1
InChIKeyJYFSHJFTUNWJCQ-FQEVSTJZSA-N
MW450.54 g/mol
LogP3.96
Rot. Bonds8

About 7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide

7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide (PubChem CID 87601465) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide.

Molecular Properties

Compound Name7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide
PubChem CID87601465
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide
SMILESCCCc1c(OCC)ccc2cc(C(=O)Nc3ccc(CN4CC[C@H](O)C4)cc3)c(=O)oc12
InChIInChI=1S/C26H30N2O5/c1-3-5-21-23(32-4-2)11-8-18-14-22(26(31)33-24(18)21)25(30)27-19-9-6-17(7-10-19)15-28-13-12-20(29)16-28/h6-11,14,20,29H,3-5,12-13,15-16H2,1-2H3,(H,27,30)/t20-/m0/s1
InChIKeyJYFSHJFTUNWJCQ-FQEVSTJZSA-N
XLogP3.96
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide?
The IUPAC name of 7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide (CID 87601465) is 7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide.
What is the SMILES notation for 7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide?
The canonical SMILES for 7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide is CCCc1c(OCC)ccc2cc(C(=O)Nc3ccc(CN4CC[C@H](O)C4)cc3)c(=O)oc12.
What is the InChIKey of 7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide?
The InChIKey is JYFSHJFTUNWJCQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-3-5-21-23(32-4-2)11-8-18-14-22(26(31)33-24(18)21)25(30)27-19-9-6-17(7-10-19)15-28-13-12-20(29)16-28/h6-11,14,20,29H,3-5,12-13,15-16H2,1-2H3,(H,27,30)/t20-/m0/s1.
What are the key properties of 7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide?
7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide is sourced from PubChem (CID 87601465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).