(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

C27H33FN4O4 — CID 23748552

IUPAC(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCc3ccc(F)cc3)[C@H](c3ccc(O)cc3)N2C1=O
InChIInChI=1S/C27H33FN4O4/c1-31(2)14-4-3-5-22-27(36)32-23(26(35)30-22)15-21(24(32)18-8-12-20(33)13-9-18)25(34)29-16-17-6-10-19(28)11-7-17/h6-13,21-24,33H,3-5,14-16H2,1-2H3,(H,29,34)(H,30,35)/t21-,22-,23-,24-/m0/s1
InChIKeyHBXJVMMTVBDTMD-ZJZGAYNASA-N
MW496.58 g/mol
LogP2.34
Rot. Bonds9

About (3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 23748552) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is (3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID23748552
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Name(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCc3ccc(F)cc3)[C@H](c3ccc(O)cc3)N2C1=O
InChIInChI=1S/C27H33FN4O4/c1-31(2)14-4-3-5-22-27(36)32-23(26(35)30-22)15-21(24(32)18-8-12-20(33)13-9-18)25(34)29-16-17-6-10-19(28)11-7-17/h6-13,21-24,33H,3-5,14-16H2,1-2H3,(H,29,34)(H,30,35)/t21-,22-,23-,24-/m0/s1
InChIKeyHBXJVMMTVBDTMD-ZJZGAYNASA-N
XLogP2.34
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CID 23748552) is (3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCc3ccc(F)cc3)[C@H](c3ccc(O)cc3)N2C1=O.
What is the InChIKey of (3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is HBXJVMMTVBDTMD-ZJZGAYNASA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-31(2)14-4-3-5-22-27(36)32-23(26(35)30-22)15-21(24(32)18-8-12-20(33)13-9-18)25(34)29-16-17-6-10-19(28)11-7-17/h6-13,21-24,33H,3-5,14-16H2,1-2H3,(H,29,34)(H,30,35)/t21-,22-,23-,24-/m0/s1.
What are the key properties of (3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 496.58 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 23748552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).