1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid

C21H32N2O5 — CID 70550593

IUPAC1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid
SMILESCCCC1C2CCC(C(=O)CC)N=C2C[C@@H]2CNC[C@@H]12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H28N2O.C4H4O4/c1-3-5-12-13-6-7-15(17(20)4-2)19-16(13)8-11-9-18-10-14(11)12;5-3(6)1-2-4(7)8/h11-15,18H,3-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,12?,13?,14-,15?;/m1./s1
InChIKeySXNCOIRUZPDMQD-JWBURPPKSA-N
MW392.50 g/mol
LogP2.55
Rot. Bonds6

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

1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid (PubChem CID 70550593) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid
PubChem CID70550593
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid
SMILESCCCC1C2CCC(C(=O)CC)N=C2C[C@@H]2CNC[C@@H]12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H28N2O.C4H4O4/c1-3-5-12-13-6-7-15(17(20)4-2)19-16(13)8-11-9-18-10-14(11)12;5-3(6)1-2-4(7)8/h11-15,18H,3-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,12?,13?,14-,15?;/m1./s1
InChIKeySXNCOIRUZPDMQD-JWBURPPKSA-N
XLogP2.55
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid?
The IUPAC name of 1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid (CID 70550593) is 1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid?
The canonical SMILES for 1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid is CCCC1C2CCC(C(=O)CC)N=C2C[C@@H]2CNC[C@@H]12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid?
The InChIKey is SXNCOIRUZPDMQD-JWBURPPKSA-N. The full InChI is InChI=1S/C17H28N2O.C4H4O4/c1-3-5-12-13-6-7-15(17(20)4-2)19-16(13)8-11-9-18-10-14(11)12;5-3(6)1-2-4(7)8/h11-15,18H,3-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,12?,13?,14-,15?;/m1./s1.
What are the key properties of 1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid?
1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid has a molecular weight of 392.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl]propan-1-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 70550593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).