(5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid

C15H22N2O4 — CID 70550465

IUPAC(5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid
SMILESC1CN=C2C[C@@H]3CNC[C@H]3CC2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H18N2.C4H4O4/c1-2-8-4-9-6-12-7-10(9)5-11(8)13-3-1;5-3(6)1-2-4(7)8/h8-10,12H,1-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t8?,9-,10-;/m1./s1
InChIKeyGESCFLRMUYPTBU-NPQNTIIGSA-N
MW294.35 g/mol
LogP1.18
Rot. Bonds2

About (5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid

(5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid (PubChem CID 70550465) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name(5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid
PubChem CID70550465
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid
SMILESC1CN=C2C[C@@H]3CNC[C@H]3CC2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H18N2.C4H4O4/c1-2-8-4-9-6-12-7-10(9)5-11(8)13-3-1;5-3(6)1-2-4(7)8/h8-10,12H,1-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t8?,9-,10-;/m1./s1
InChIKeyGESCFLRMUYPTBU-NPQNTIIGSA-N
XLogP1.18
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid?
The IUPAC name of (5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid (CID 70550465) is (5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid.
What is the SMILES notation for (5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid?
The canonical SMILES for (5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid is C1CN=C2C[C@@H]3CNC[C@H]3CC2C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid?
The InChIKey is GESCFLRMUYPTBU-NPQNTIIGSA-N. The full InChI is InChI=1S/C11H18N2.C4H4O4/c1-2-8-4-9-6-12-7-10(9)5-11(8)13-3-1;5-3(6)1-2-4(7)8/h8-10,12H,1-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t8?,9-,10-;/m1./s1.
What are the key properties of (5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid?
(5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid has a molecular weight of 294.35 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70550465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).