7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide

C20H27N3O6 — CID 118718745

IUPAC7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NC[C@H]3N[C@H](CO)[C@H](O)[C@@H]3O)c(=O)oc2c1
InChIInChI=1S/C20H27N3O6/c1-3-23(4-2)12-6-5-11-7-13(20(28)29-16(11)8-12)19(27)21-9-14-17(25)18(26)15(10-24)22-14/h5-8,14-15,17-18,22,24-26H,3-4,9-10H2,1-2H3,(H,21,27)/t14-,15-,17-,18+/m1/s1
InChIKeyIITRDZNECDODIZ-AHCXZYCDSA-N
MW405.45 g/mol
LogP-0.58
Rot. Bonds7

About 7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide

7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide (PubChem CID 118718745) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is 7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide
PubChem CID118718745
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NC[C@H]3N[C@H](CO)[C@H](O)[C@@H]3O)c(=O)oc2c1
InChIInChI=1S/C20H27N3O6/c1-3-23(4-2)12-6-5-11-7-13(20(28)29-16(11)8-12)19(27)21-9-14-17(25)18(26)15(10-24)22-14/h5-8,14-15,17-18,22,24-26H,3-4,9-10H2,1-2H3,(H,21,27)/t14-,15-,17-,18+/m1/s1
InChIKeyIITRDZNECDODIZ-AHCXZYCDSA-N
XLogP-0.58
TPSA135.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 5-0.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide (CID 118718745) is 7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide is CCN(CC)c1ccc2cc(C(=O)NC[C@H]3N[C@H](CO)[C@H](O)[C@@H]3O)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide?
The InChIKey is IITRDZNECDODIZ-AHCXZYCDSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-3-23(4-2)12-6-5-11-7-13(20(28)29-16(11)8-12)19(27)21-9-14-17(25)18(26)15(10-24)22-14/h5-8,14-15,17-18,22,24-26H,3-4,9-10H2,1-2H3,(H,21,27)/t14-,15-,17-,18+/m1/s1.
What are the key properties of 7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide?
7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide has a molecular weight of 405.45 g/mol, XLogP of -0.58, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 118718745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).