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

C18H28N2O4 — CID 70549459

IUPAC(Z)-but-2-enedioic acid;5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline
SMILESCCCC1C2CCCN=C2CC2CNCC21.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-
InChIKeyMMAIEOKIEHZOBY-BTJKTKAUSA-N
MW336.43 g/mol
LogP2.20
Rot. Bonds4

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

(Z)-but-2-enedioic acid;5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline (PubChem CID 70549459) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline
PubChem CID70549459
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(Z)-but-2-enedioic acid;5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline
SMILESCCCC1C2CCCN=C2CC2CNCC21.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-
InChIKeyMMAIEOKIEHZOBY-BTJKTKAUSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline?
The IUPAC name of (Z)-but-2-enedioic acid;5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline (CID 70549459) is (Z)-but-2-enedioic acid;5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline.
What is the SMILES notation for (Z)-but-2-enedioic acid;5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline?
The canonical SMILES for (Z)-but-2-enedioic acid;5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline is CCCC1C2CCCN=C2CC2CNCC21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline?
The InChIKey is MMAIEOKIEHZOBY-BTJKTKAUSA-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-.
What are the key properties of (Z)-but-2-enedioic acid;5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline?
(Z)-but-2-enedioic acid;5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline 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 (Z)-but-2-enedioic acid;5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline is sourced from PubChem (CID 70549459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).