(6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

C30H34ClF6N5O3 — CID 89290471

IUPAC(6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESCN(C)CCCC[C@H]1C(=O)N(Cc2cccc(Cl)c2)C[C@@H]2N(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21
InChIInChI=1S/C30H34ClF6N5O3/c1-39(2)10-4-3-8-24-27(44)40(17-19-6-5-7-23(31)14-19)18-25-41(11-9-26(43)42(24)25)28(45)38-16-20-12-21(29(32,33)34)15-22(13-20)30(35,36)37/h5-7,12-15,24-25H,3-4,8-11,16-18H2,1-2H3,(H,38,45)/t24-,25+/m0/s1
InChIKeyGWOSITVBGGIVTM-LOSJGSFVSA-N
MW662.08 g/mol
LogP5.59
Rot. Bonds9

About (6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

(6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (PubChem CID 89290471) has the molecular formula C30H34ClF6N5O3 and a molecular weight of 662.08 g/mol. Its IUPAC name is (6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
PubChem CID89290471
Molecular FormulaC30H34ClF6N5O3
Molecular Weight662.08 g/mol
Exact Mass661.23
IUPAC Name(6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESCN(C)CCCC[C@H]1C(=O)N(Cc2cccc(Cl)c2)C[C@@H]2N(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21
InChIInChI=1S/C30H34ClF6N5O3/c1-39(2)10-4-3-8-24-27(44)40(17-19-6-5-7-23(31)14-19)18-25-41(11-9-26(43)42(24)25)28(45)38-16-20-12-21(29(32,33)34)15-22(13-20)30(35,36)37/h5-7,12-15,24-25H,3-4,8-11,16-18H2,1-2H3,(H,38,45)/t24-,25+/m0/s1
InChIKeyGWOSITVBGGIVTM-LOSJGSFVSA-N
XLogP5.59
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.08
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide with MolForge

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Related Compounds

(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methane
CID 158453367
(6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 90732142
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-[(4-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679077
(6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 71121275
(6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 71121278
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 89290504
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[3-(dimethylamino)propyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679149
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(3-aminopropyl)-8-[(4-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 89290414
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(3-aminopropyl)-8-[(3-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 89290502
8-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methanamine
CID 142885485
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 10008248
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59678965

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (CID 89290471) is (6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is CN(C)CCCC[C@H]1C(=O)N(Cc2cccc(Cl)c2)C[C@@H]2N(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21.
What is the InChIKey of (6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The InChIKey is GWOSITVBGGIVTM-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H34ClF6N5O3/c1-39(2)10-4-3-8-24-27(44)40(17-19-6-5-7-23(31)14-19)18-25-41(11-9-26(43)42(24)25)28(45)38-16-20-12-21(29(32,33)34)15-22(13-20)30(35,36)37/h5-7,12-15,24-25H,3-4,8-11,16-18H2,1-2H3,(H,38,45)/t24-,25+/m0/s1.
What are the key properties of (6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
(6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide has a molecular weight of 662.08 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is sourced from PubChem (CID 89290471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).