(4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

C26H27N3O5 — CID 155520844

IUPAC(4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCNC(=O)c1cn2c(c(O)c1=O)C(=O)N(CCOC)C[C@@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27N3O5/c1-27-25(32)19-15-29-20(16-28(13-14-34-2)26(33)22(29)24(31)23(19)30)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15,20-21,31H,13-14,16H2,1-2H3,(H,27,32)/t20-/m1/s1
InChIKeySZDVFSCEDSOKAQ-HXUWFJFHSA-N
MW461.52 g/mol
LogP2.39
Rot. Bonds7

About (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

(4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 155520844) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID155520844
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name(4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCNC(=O)c1cn2c(c(O)c1=O)C(=O)N(CCOC)C[C@@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27N3O5/c1-27-25(32)19-15-29-20(16-28(13-14-34-2)26(33)22(29)24(31)23(19)30)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15,20-21,31H,13-14,16H2,1-2H3,(H,27,32)/t20-/m1/s1
InChIKeySZDVFSCEDSOKAQ-HXUWFJFHSA-N
XLogP2.39
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (CID 155520844) is (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is CNC(=O)c1cn2c(c(O)c1=O)C(=O)N(CCOC)C[C@@H]2C(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is SZDVFSCEDSOKAQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-27-25(32)19-15-29-20(16-28(13-14-34-2)26(33)22(29)24(31)23(19)30)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15,20-21,31H,13-14,16H2,1-2H3,(H,27,32)/t20-/m1/s1.
What are the key properties of (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
(4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzhydryl-9-hydroxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 155520844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).