(4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one

C15H22N2O3 — CID 70839817

IUPAC(4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one
SMILESCN1CCN(C(=O)C2CC=C[C@@H]3CCOC(=O)[C@H]23)CC1
InChIInChI=1S/C15H22N2O3/c1-16-6-8-17(9-7-16)14(18)12-4-2-3-11-5-10-20-15(19)13(11)12/h2-3,11-13H,4-10H2,1H3/t11-,12?,13+/m1/s1
InChIKeyTXVIIGLMAKJWJM-YPHAAILGSA-N
MW278.35 g/mol
LogP0.52
Rot. Bonds1

About (4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one

(4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one (PubChem CID 70839817) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one.

Molecular Properties

Compound Name(4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one
PubChem CID70839817
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one
SMILESCN1CCN(C(=O)C2CC=C[C@@H]3CCOC(=O)[C@H]23)CC1
InChIInChI=1S/C15H22N2O3/c1-16-6-8-17(9-7-16)14(18)12-4-2-3-11-5-10-20-15(19)13(11)12/h2-3,11-13H,4-10H2,1H3/t11-,12?,13+/m1/s1
InChIKeyTXVIIGLMAKJWJM-YPHAAILGSA-N
XLogP0.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The IUPAC name of (4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one (CID 70839817) is (4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one.
What is the SMILES notation for (4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The canonical SMILES for (4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one is CN1CCN(C(=O)C2CC=C[C@@H]3CCOC(=O)[C@H]23)CC1.
What is the InChIKey of (4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The InChIKey is TXVIIGLMAKJWJM-YPHAAILGSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-16-6-8-17(9-7-16)14(18)12-4-2-3-11-5-10-20-15(19)13(11)12/h2-3,11-13H,4-10H2,1H3/t11-,12?,13+/m1/s1.
What are the key properties of (4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
(4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one has a molecular weight of 278.35 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-8-(4-methylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisochromen-1-one is sourced from PubChem (CID 70839817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).