(3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride

C25H38Cl2N4O3 — CID 66973097

About (3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride

(3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride (PubChem CID 66973097) has the molecular formula C25H38Cl2N4O3 and a molecular weight of 513.51 g/mol. Its IUPAC name is (3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
• PubChem CID: 66973097
• Molecular Formula: C25H38Cl2N4O3
• Molecular Weight: 513.51 g/mol
• Exact Mass: 512.23
• IUPAC Name: (3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
• SMILES: Cl.Cl.N[C@H](C(=O)N1C[C@@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C25H36N4O3.2ClH/c26-23(17-7-2-1-3-8-17)25(31)29-15-18-9-6-13-28(18)16-21(29)24(30)27-20-12-14-32-22-11-5-4-10-19(20)22;;/h4-5,10-11,17-18,20-21,23H,1-3,6-9,12-16,26H2,(H,27,30);2*1H/t18-,20+,21-,23-;;/m0../s1
• InChIKey: IVQKITQOHOHOTA-YHSRVVKQSA-N
• XLogP: 3.05
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?

The IUPAC name of (3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride (CID 66973097) is (3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride.

What is the SMILES notation for (3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?

The canonical SMILES for (3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride is Cl.Cl.N[C@H](C(=O)N1C[C@@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1.

What is the InChIKey of (3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?

The InChIKey is IVQKITQOHOHOTA-YHSRVVKQSA-N. The full InChI is InChI=1S/C25H36N4O3.2ClH/c26-23(17-7-2-1-3-8-17)25(31)29-15-18-9-6-13-28(18)16-21(29)24(30)27-20-12-14-32-22-11-5-4-10-19(20)22;;/h4-5,10-11,17-18,20-21,23H,1-3,6-9,12-16,26H2,(H,27,30);2*1H/t18-,20+,21-,23-;;/m0../s1.

What are the key properties of (3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?

(3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride has a molecular weight of 513.51 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 66973097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).