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

C18H28N2O4 — CID 70549461

IUPAC(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid
SMILESCCCC1C2CCCN=C2C[C@@H]2CNC[C@@H]12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H24N2.C4H4O4/c1-2-4-11-12-5-3-6-16-14(12)7-10-8-15-9-13(10)11;5-3(6)1-2-4(7)8/h10-13,15H,2-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-,11?,12?,13-;/m1./s1
InChIKeyMMAIEOKIEHZOBY-VFIKSQLVSA-N
MW336.43 g/mol
LogP2.20
Rot. Bonds4

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

(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid (PubChem CID 70549461) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (5aS,8aS)-5-propyl-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)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid
PubChem CID70549461
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid
SMILESCCCC1C2CCCN=C2C[C@@H]2CNC[C@@H]12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H24N2.C4H4O4/c1-2-4-11-12-5-3-6-16-14(12)7-10-8-15-9-13(10)11;5-3(6)1-2-4(7)8/h10-13,15H,2-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-,11?,12?,13-;/m1./s1
InChIKeyMMAIEOKIEHZOBY-VFIKSQLVSA-N
XLogP2.20
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5aS,8aS)-5-propyl-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)-5-propyl-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)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid (CID 70549461) is (5aS,8aS)-5-propyl-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)-5-propyl-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)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid is CCCC1C2CCCN=C2C[C@@H]2CNC[C@@H]12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (5aS,8aS)-5-propyl-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 MMAIEOKIEHZOBY-VFIKSQLVSA-N. The full InChI is InChI=1S/C14H24N2.C4H4O4/c1-2-4-11-12-5-3-6-16-14(12)7-10-8-15-9-13(10)11;5-3(6)1-2-4(7)8/h10-13,15H,2-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-,11?,12?,13-;/m1./s1.
What are the key properties of (5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid?
(5aS,8aS)-5-propyl-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 336.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-5-propyl-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 70549461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).