(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C30H38F3N3O6 — CID 71715938

IUPAC(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCOc1cc([C@@H](CO)N(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O6/c1-19-6-4-5-7-23(19)26-24-17-29(8-12-37,9-13-38)27(40)35(24)10-11-36(26)28(41)34(2)25(18-39)20-14-21(30(31,32)33)16-22(15-20)42-3/h4-7,14-16,24-26,37-39H,8-13,17-18H2,1-3H3/t24-,25+,26-/m0/s1
InChIKeyCQGHOBQEAFVKRT-NXCFDTQHSA-N
MW593.64 g/mol
LogP3.52
Rot. Bonds9

About (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 71715938) has the molecular formula C30H38F3N3O6 and a molecular weight of 593.64 g/mol. Its IUPAC name is (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID71715938
Molecular FormulaC30H38F3N3O6
Molecular Weight593.64 g/mol
Exact Mass593.27
IUPAC Name(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCOc1cc([C@@H](CO)N(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O6/c1-19-6-4-5-7-23(19)26-24-17-29(8-12-37,9-13-38)27(40)35(24)10-11-36(26)28(41)34(2)25(18-39)20-14-21(30(31,32)33)16-22(15-20)42-3/h4-7,14-16,24-26,37-39H,8-13,17-18H2,1-3H3/t24-,25+,26-/m0/s1
InChIKeyCQGHOBQEAFVKRT-NXCFDTQHSA-N
XLogP3.52
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.64
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 71715938) is (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is COc1cc([C@@H](CO)N(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is CQGHOBQEAFVKRT-NXCFDTQHSA-N. The full InChI is InChI=1S/C30H38F3N3O6/c1-19-6-4-5-7-23(19)26-24-17-29(8-12-37,9-13-38)27(40)35(24)10-11-36(26)28(41)34(2)25(18-39)20-14-21(30(31,32)33)16-22(15-20)42-3/h4-7,14-16,24-26,37-39H,8-13,17-18H2,1-3H3/t24-,25+,26-/m0/s1.
What are the key properties of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 593.64 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 71715938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).