1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid

C18H26N2O5 — CID 70549476

IUPAC1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid
SMILESCC(=O)C1CCC2C(=N1)C[C@@H]1CNC[C@H]1C2C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H22N2O.C4H4O4/c1-8-11-3-4-13(9(2)17)16-14(11)5-10-6-15-7-12(8)10;5-3(6)1-2-4(7)8/h8,10-13,15H,3-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t8?,10-,11?,12+,13?;/m1./s1
InChIKeyLOVJKJMQTDPAAR-ZOKACCEYSA-N
MW350.42 g/mol
LogP1.38
Rot. Bonds3

About 1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid

1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid (PubChem CID 70549476) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid
PubChem CID70549476
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid
SMILESCC(=O)C1CCC2C(=N1)C[C@@H]1CNC[C@H]1C2C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H22N2O.C4H4O4/c1-8-11-3-4-13(9(2)17)16-14(11)5-10-6-15-7-12(8)10;5-3(6)1-2-4(7)8/h8,10-13,15H,3-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t8?,10-,11?,12+,13?;/m1./s1
InChIKeyLOVJKJMQTDPAAR-ZOKACCEYSA-N
XLogP1.38
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid?
The IUPAC name of 1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid (CID 70549476) is 1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid is CC(=O)C1CCC2C(=N1)C[C@@H]1CNC[C@H]1C2C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid?
The InChIKey is LOVJKJMQTDPAAR-ZOKACCEYSA-N. The full InChI is InChI=1S/C14H22N2O.C4H4O4/c1-8-11-3-4-13(9(2)17)16-14(11)5-10-6-15-7-12(8)10;5-3(6)1-2-4(7)8/h8,10-13,15H,3-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t8?,10-,11?,12+,13?;/m1./s1.
What are the key properties of 1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid?
1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid has a molecular weight of 350.42 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-5-methyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]ethanone;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70549476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).