(1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione

C27H25N3O2 — CID 23249761

IUPAC(1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
SMILESC[C@H](c1ccccc1)N1C(=O)[C@H](C)n2c(nc3ccccc3c2=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C27H25N3O2/c1-18(21-13-7-4-8-14-21)29-24(17-20-11-5-3-6-12-20)25-28-23-16-10-9-15-22(23)27(32)30(25)19(2)26(29)31/h3-16,18-19,24H,17H2,1-2H3/t18-,19+,24-/m1/s1
InChIKeyYJYRWCPERSJTTQ-YDIMBITNSA-N
MW423.52 g/mol
LogP4.84
Rot. Bonds4

About (1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione

(1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione (PubChem CID 23249761) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is (1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione.

Molecular Properties

Compound Name(1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
PubChem CID23249761
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name(1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
SMILESC[C@H](c1ccccc1)N1C(=O)[C@H](C)n2c(nc3ccccc3c2=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C27H25N3O2/c1-18(21-13-7-4-8-14-21)29-24(17-20-11-5-3-6-12-20)25-28-23-16-10-9-15-22(23)27(32)30(25)19(2)26(29)31/h3-16,18-19,24H,17H2,1-2H3/t18-,19+,24-/m1/s1
InChIKeyYJYRWCPERSJTTQ-YDIMBITNSA-N
XLogP4.84
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione?
The IUPAC name of (1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione (CID 23249761) is (1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione.
What is the SMILES notation for (1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione?
The canonical SMILES for (1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione is C[C@H](c1ccccc1)N1C(=O)[C@H](C)n2c(nc3ccccc3c2=O)[C@H]1Cc1ccccc1.
What is the InChIKey of (1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione?
The InChIKey is YJYRWCPERSJTTQ-YDIMBITNSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-18(21-13-7-4-8-14-21)29-24(17-20-11-5-3-6-12-20)25-28-23-16-10-9-15-22(23)27(32)30(25)19(2)26(29)31/h3-16,18-19,24H,17H2,1-2H3/t18-,19+,24-/m1/s1.
What are the key properties of (1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione?
(1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione has a molecular weight of 423.52 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1-benzyl-4-methyl-2-[(1R)-1-phenylethyl]-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione is sourced from PubChem (CID 23249761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).