(4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C23H28N6O4 — CID 70370075

IUPAC(4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCCCCOc1c2n(cc(-c3nn[nH]n3)c1=O)[C@@H](Cc1ccccc1)CN(CCOC)C2=O
InChIInChI=1S/C23H28N6O4/c1-3-4-11-33-21-19-23(31)28(10-12-32-2)14-17(13-16-8-6-5-7-9-16)29(19)15-18(20(21)30)22-24-26-27-25-22/h5-9,15,17H,3-4,10-14H2,1-2H3,(H,24,25,26,27)/t17-/m0/s1
InChIKeyCIQFWCHJXYDRDK-KRWDZBQOSA-N
MW452.52 g/mol
LogP2.09
Rot. Bonds10

About (4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

(4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 70370075) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is (4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name(4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID70370075
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name(4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCCCCOc1c2n(cc(-c3nn[nH]n3)c1=O)[C@@H](Cc1ccccc1)CN(CCOC)C2=O
InChIInChI=1S/C23H28N6O4/c1-3-4-11-33-21-19-23(31)28(10-12-32-2)14-17(13-16-8-6-5-7-9-16)29(19)15-18(20(21)30)22-24-26-27-25-22/h5-9,15,17H,3-4,10-14H2,1-2H3,(H,24,25,26,27)/t17-/m0/s1
InChIKeyCIQFWCHJXYDRDK-KRWDZBQOSA-N
XLogP2.09
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of (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) is (4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for (4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for (4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is CCCCOc1c2n(cc(-c3nn[nH]n3)c1=O)[C@@H](Cc1ccccc1)CN(CCOC)C2=O.
What is the InChIKey of (4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is CIQFWCHJXYDRDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-3-4-11-33-21-19-23(31)28(10-12-32-2)14-17(13-16-8-6-5-7-9-16)29(19)15-18(20(21)30)22-24-26-27-25-22/h5-9,15,17H,3-4,10-14H2,1-2H3,(H,24,25,26,27)/t17-/m0/s1.
What are the key properties of (4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
(4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 452.52 g/mol, XLogP of 2.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-9-butoxy-2-(2-methoxyethyl)-7-(2H-tetrazol-5-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 70370075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).