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

C21H32N2O5 — CID 20554689

IUPAC(E)-but-2-enedioic acid;1-(5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl)propan-1-one
SMILESCCCC1C2CCC(C(=O)CC)N=C2CC2CNCC21.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+
InChIKeySXNCOIRUZPDMQD-WLHGVMLRSA-N
MW392.50 g/mol
LogP2.55
Rot. Bonds6

About (E)-but-2-enedioic acid;1-(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-(5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl)propan-1-one (PubChem CID 20554689) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl)propan-1-one
PubChem CID20554689
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name(E)-but-2-enedioic acid;1-(5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl)propan-1-one
SMILESCCCC1C2CCC(C(=O)CC)N=C2CC2CNCC21.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+
InChIKeySXNCOIRUZPDMQD-WLHGVMLRSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl)propan-1-one?
The IUPAC name of (E)-but-2-enedioic acid;1-(5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl)propan-1-one (CID 20554689) is (E)-but-2-enedioic acid;1-(5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl)propan-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl)propan-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;1-(5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl)propan-1-one is CCCC1C2CCC(C(=O)CC)N=C2CC2CNCC21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl)propan-1-one?
The InChIKey is SXNCOIRUZPDMQD-WLHGVMLRSA-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+.
What are the key properties of (E)-but-2-enedioic acid;1-(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-(5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl)propan-1-one 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 (E)-but-2-enedioic acid;1-(5-propyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinolin-2-yl)propan-1-one is sourced from PubChem (CID 20554689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).