(2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide

C21H25N3O4 — CID 102436701

IUPAC(2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide
SMILESC=C/C=C/C(=O)N[C@H]1c2nc(CCc3ccccc3)cn2[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H25N3O4/c1-2-3-9-17(26)23-18-20(28)19(27)16(13-25)24-12-15(22-21(18)24)11-10-14-7-5-4-6-8-14/h2-9,12,16,18-20,25,27-28H,1,10-11,13H2,(H,23,26)/b9-3+/t16-,18-,19-,20-/m1/s1
InChIKeyLVKBBSPEBHHPCN-RRRUERACSA-N
MW383.45 g/mol
LogP0.84
Rot. Bonds7

About (2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide

(2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide (PubChem CID 102436701) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide
PubChem CID102436701
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide
SMILESC=C/C=C/C(=O)N[C@H]1c2nc(CCc3ccccc3)cn2[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H25N3O4/c1-2-3-9-17(26)23-18-20(28)19(27)16(13-25)24-12-15(22-21(18)24)11-10-14-7-5-4-6-8-14/h2-9,12,16,18-20,25,27-28H,1,10-11,13H2,(H,23,26)/b9-3+/t16-,18-,19-,20-/m1/s1
InChIKeyLVKBBSPEBHHPCN-RRRUERACSA-N
XLogP0.84
TPSA107.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide?
The IUPAC name of (2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide (CID 102436701) is (2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide?
The canonical SMILES for (2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide is C=C/C=C/C(=O)N[C@H]1c2nc(CCc3ccccc3)cn2[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide?
The InChIKey is LVKBBSPEBHHPCN-RRRUERACSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-2-3-9-17(26)23-18-20(28)19(27)16(13-25)24-12-15(22-21(18)24)11-10-14-7-5-4-6-8-14/h2-9,12,16,18-20,25,27-28H,1,10-11,13H2,(H,23,26)/b9-3+/t16-,18-,19-,20-/m1/s1.
What are the key properties of (2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide?
(2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide has a molecular weight of 383.45 g/mol, XLogP of 0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]penta-2,4-dienamide is sourced from PubChem (CID 102436701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).