(6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C33H37ClN6O3 — CID 88581579

IUPAC(6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)CN(Cc3ccc(Cl)c(N(C)C)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C33H37ClN6O3/c1-4-16-38-23-32(42)39-27(17-24-10-13-28(41)14-11-24)21-37(20-26-12-15-29(34)30(18-26)36(2)3)22-31(39)40(38)33(43)35-19-25-8-6-5-7-9-25/h1,5-15,18,27,31,41H,16-17,19-23H2,2-3H3,(H,35,43)/t27-,31-/m0/s1
InChIKeyDHFVMBZBPCXGKG-DHIFEGFHSA-N
MW601.15 g/mol
LogP3.77
Rot. Bonds8

About (6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 88581579) has the molecular formula C33H37ClN6O3 and a molecular weight of 601.15 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID88581579
Molecular FormulaC33H37ClN6O3
Molecular Weight601.15 g/mol
Exact Mass600.26
IUPAC Name(6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)CN(Cc3ccc(Cl)c(N(C)C)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C33H37ClN6O3/c1-4-16-38-23-32(42)39-27(17-24-10-13-28(41)14-11-24)21-37(20-26-12-15-29(34)30(18-26)36(2)3)22-31(39)40(38)33(43)35-19-25-8-6-5-7-9-25/h1,5-15,18,27,31,41H,16-17,19-23H2,2-3H3,(H,35,43)/t27-,31-/m0/s1
InChIKeyDHFVMBZBPCXGKG-DHIFEGFHSA-N
XLogP3.77
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.15
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 88581579) is (6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C#CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)CN(Cc3ccc(Cl)c(N(C)C)c3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is DHFVMBZBPCXGKG-DHIFEGFHSA-N. The full InChI is InChI=1S/C33H37ClN6O3/c1-4-16-38-23-32(42)39-27(17-24-10-13-28(41)14-11-24)21-37(20-26-12-15-29(34)30(18-26)36(2)3)22-31(39)40(38)33(43)35-19-25-8-6-5-7-9-25/h1,5-15,18,27,31,41H,16-17,19-23H2,2-3H3,(H,35,43)/t27-,31-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 601.15 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 88581579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).