1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide

C34H40N6O4 — CID 118711177

IUPAC1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4C[C@@H]5C[C@@H](O)CN5C[C@@H]4C)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C34H40N6O4/c1-5-6-32(42)29-15-35-40(23(29)4)25-10-8-24(9-11-25)36-34(44)30-19-38(31-12-7-21(2)13-28(30)31)20-33(43)39-17-26-14-27(41)18-37(26)16-22(39)3/h7-13,15,19,22,26-27,41H,5-6,14,16-18,20H2,1-4H3,(H,36,44)/t22-,26-,27+/m0/s1
InChIKeyDLCYGZJMVABJII-WDDWZANVSA-N
MW596.73 g/mol
LogP4.34
Rot. Bonds8

About 1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide

1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide (PubChem CID 118711177) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is 1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide
PubChem CID118711177
Molecular FormulaC34H40N6O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC Name1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4C[C@@H]5C[C@@H](O)CN5C[C@@H]4C)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C34H40N6O4/c1-5-6-32(42)29-15-35-40(23(29)4)25-10-8-24(9-11-25)36-34(44)30-19-38(31-12-7-21(2)13-28(30)31)20-33(43)39-17-26-14-27(41)18-37(26)16-22(39)3/h7-13,15,19,22,26-27,41H,5-6,14,16-18,20H2,1-4H3,(H,36,44)/t22-,26-,27+/m0/s1
InChIKeyDLCYGZJMVABJII-WDDWZANVSA-N
XLogP4.34
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
The IUPAC name of 1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide (CID 118711177) is 1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4C[C@@H]5C[C@@H](O)CN5C[C@@H]4C)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of 1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
The InChIKey is DLCYGZJMVABJII-WDDWZANVSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-5-6-32(42)29-15-35-40(23(29)4)25-10-8-24(9-11-25)36-34(44)30-19-38(31-12-7-21(2)13-28(30)31)20-33(43)39-17-26-14-27(41)18-37(26)16-22(39)3/h7-13,15,19,22,26-27,41H,5-6,14,16-18,20H2,1-4H3,(H,36,44)/t22-,26-,27+/m0/s1.
What are the key properties of 1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide has a molecular weight of 596.73 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 118711177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).