8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione

C38H38N4O2 — CID 166590436

IUPAC8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione
SMILESCC1(C)C(=O)N2CCN(Cc3cn(Cc4ccccc4)c4ccccc34)CC2C(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H38N4O2/c1-38(2)37(44)41-22-21-39(25-32-26-40(23-28-11-5-3-6-12-28)34-16-10-9-15-33(32)34)27-35(41)36(43)42(38)24-29-17-19-31(20-18-29)30-13-7-4-8-14-30/h3-20,26,35H,21-25,27H2,1-2H3
InChIKeyLCNMVGCTDHLMKF-UHFFFAOYSA-N
MW582.75 g/mol
LogP6.19
Rot. Bonds7

About 8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione

8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione (PubChem CID 166590436) has the molecular formula C38H38N4O2 and a molecular weight of 582.75 g/mol. Its IUPAC name is 8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione
PubChem CID166590436
Molecular FormulaC38H38N4O2
Molecular Weight582.75 g/mol
Exact Mass582.30
IUPAC Name8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione
SMILESCC1(C)C(=O)N2CCN(Cc3cn(Cc4ccccc4)c4ccccc34)CC2C(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H38N4O2/c1-38(2)37(44)41-22-21-39(25-32-26-40(23-28-11-5-3-6-12-28)34-16-10-9-15-33(32)34)27-35(41)36(43)42(38)24-29-17-19-31(20-18-29)30-13-7-4-8-14-30/h3-20,26,35H,21-25,27H2,1-2H3
InChIKeyLCNMVGCTDHLMKF-UHFFFAOYSA-N
XLogP6.19
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

8-(naphthalen-1-ylmethyl)-2-[(4-phenylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrido[1,2-a]pyrazine-6,9-dione
CID 171398403
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid
CID 46736509
8-[(4-phenylphenyl)methyl]-2-(pyridin-3-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 162525205
N-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]-1-phenylmethanamine
CID 124895180
2-(furan-2-ylmethyl)-8-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 171398402
7-benzyl-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione;hydrochloride
CID 24734121
(3S)-3-(1-benzylindol-3-yl)-1-methylpyrrolidine-2,5-dione
CID 2219919
1-[(4-fluorophenyl)methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]indole
CID 170864377
2-(1-benzyl-4-oxoquinolin-3-yl)acetic acid
CID 45275194
3'-benzyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4974735
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-cyclopropylacetamide
CID 41108991

Frequently Asked Questions

What is the IUPAC name of 8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione (CID 166590436) is 8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione is CC1(C)C(=O)N2CCN(Cc3cn(Cc4ccccc4)c4ccccc34)CC2C(=O)N1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione?
The InChIKey is LCNMVGCTDHLMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O2/c1-38(2)37(44)41-22-21-39(25-32-26-40(23-28-11-5-3-6-12-28)34-16-10-9-15-33(32)34)27-35(41)36(43)42(38)24-29-17-19-31(20-18-29)30-13-7-4-8-14-30/h3-20,26,35H,21-25,27H2,1-2H3.
What are the key properties of 8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione?
8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione has a molecular weight of 582.75 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-benzylindol-3-yl)methyl]-3,3-dimethyl-2-[(4-phenylphenyl)methyl]-6,7,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 166590436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).