2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride

C21H30ClN3O3 — CID 56850657

IUPAC2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)CN1CCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C21H29N3O3.ClH/c25-20-15-23(21(26)18-7-5-13-24(18)20)12-4-3-11-22-14-17-10-9-16-6-1-2-8-19(16)27-17;/h1-2,6,8,17-18,22H,3-5,7,9-15H2;1H
InChIKeyPFLWEIMILZRZID-UHFFFAOYSA-N
MW407.94 g/mol
LogP2.01
Rot. Bonds7

About 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride

2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride (PubChem CID 56850657) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride
PubChem CID56850657
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)CN1CCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C21H29N3O3.ClH/c25-20-15-23(21(26)18-7-5-13-24(18)20)12-4-3-11-22-14-17-10-9-16-6-1-2-8-19(16)27-17;/h1-2,6,8,17-18,22H,3-5,7,9-15H2;1H
InChIKeyPFLWEIMILZRZID-UHFFFAOYSA-N
XLogP2.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride?
The IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride (CID 56850657) is 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride is Cl.O=C1C2CCCN2C(=O)CN1CCCCNCC1CCc2ccccc2O1.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride?
The InChIKey is PFLWEIMILZRZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.ClH/c25-20-15-23(21(26)18-7-5-13-24(18)20)12-4-3-11-22-14-17-10-9-16-6-1-2-8-19(16)27-17;/h1-2,6,8,17-18,22H,3-5,7,9-15H2;1H.
What are the key properties of 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride?
2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride has a molecular weight of 407.94 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;hydrochloride is sourced from PubChem (CID 56850657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).