(4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C25H30N2O5 — CID 134384793

IUPAC(4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESC/C=C\C=C(/C)C[C@H]1CN(CCOC)C(=O)c2c(OCc3ccccc3)c(=O)c(O)cn21
InChIInChI=1S/C25H30N2O5/c1-4-5-9-18(2)14-20-15-26(12-13-31-3)25(30)22-24(23(29)21(28)16-27(20)22)32-17-19-10-7-6-8-11-19/h4-11,16,20,28H,12-15,17H2,1-3H3/b5-4-,18-9+/t20-/m0/s1
InChIKeyVBAWFDMWZPSWPY-BPPTZQAPSA-N
MW438.52 g/mol
LogP3.69
Rot. Bonds9

About (4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

(4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 134384793) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name(4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID134384793
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESC/C=C\C=C(/C)C[C@H]1CN(CCOC)C(=O)c2c(OCc3ccccc3)c(=O)c(O)cn21
InChIInChI=1S/C25H30N2O5/c1-4-5-9-18(2)14-20-15-26(12-13-31-3)25(30)22-24(23(29)21(28)16-27(20)22)32-17-19-10-7-6-8-11-19/h4-11,16,20,28H,12-15,17H2,1-3H3/b5-4-,18-9+/t20-/m0/s1
InChIKeyVBAWFDMWZPSWPY-BPPTZQAPSA-N
XLogP3.69
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione with MolForge

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Related Compounds

(4S)-4-benzyl-7,9-dihydroxy-2-(2-methoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 70368519
(4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 158692685
(4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 88612455
(4S)-4-benzyl-9-butoxy-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 88613018
(4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 70370075
(4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid
CID 155248130
3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione
CID 153312163
(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155441
(4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid
CID 121422043
2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid
CID 86613556
4-(cyclohexylmethyl)-9-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 67471611
2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid
CID 138523437

Frequently Asked Questions

What is the IUPAC name of (4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of (4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 134384793) is (4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for (4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for (4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is C/C=C\C=C(/C)C[C@H]1CN(CCOC)C(=O)c2c(OCc3ccccc3)c(=O)c(O)cn21.
What is the InChIKey of (4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is VBAWFDMWZPSWPY-BPPTZQAPSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-4-5-9-18(2)14-20-15-26(12-13-31-3)25(30)22-24(23(29)21(28)16-27(20)22)32-17-19-10-7-6-8-11-19/h4-11,16,20,28H,12-15,17H2,1-3H3/b5-4-,18-9+/t20-/m0/s1.
What are the key properties of (4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
(4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 438.52 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 134384793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).