(6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid

C23H25N3O5 — CID 6450625

IUPAC(6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid
SMILESCN1C[C@H](C(=O)NC2CC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H21N3O.C4H4O4/c1-22-10-12(19(23)21-13-5-6-13)7-15-14-3-2-4-16-18(14)11(9-20-16)8-17(15)22;5-3(6)1-2-4(7)8/h2-4,7,9,12-13,17,20H,5-6,8,10H2,1H3,(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,17-;/m1./s1
InChIKeyCTFATXUJLVLLNR-IPKILVGCSA-N
MW423.47 g/mol
LogP2.03
Rot. Bonds4

About (6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid

(6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid (PubChem CID 6450625) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is (6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name(6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid
PubChem CID6450625
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name(6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid
SMILESCN1C[C@H](C(=O)NC2CC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H21N3O.C4H4O4/c1-22-10-12(19(23)21-13-5-6-13)7-15-14-3-2-4-16-18(14)11(9-20-16)8-17(15)22;5-3(6)1-2-4(7)8/h2-4,7,9,12-13,17,20H,5-6,8,10H2,1H3,(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,17-;/m1./s1
InChIKeyCTFATXUJLVLLNR-IPKILVGCSA-N
XLogP2.03
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid?
The IUPAC name of (6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid (CID 6450625) is (6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for (6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid?
The canonical SMILES for (6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid is CN1C[C@H](C(=O)NC2CC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid?
The InChIKey is CTFATXUJLVLLNR-IPKILVGCSA-N. The full InChI is InChI=1S/C19H21N3O.C4H4O4/c1-22-10-12(19(23)21-13-5-6-13)7-15-14-3-2-4-16-18(14)11(9-20-16)8-17(15)22;5-3(6)1-2-4(7)8/h2-4,7,9,12-13,17,20H,5-6,8,10H2,1H3,(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,17-;/m1./s1.
What are the key properties of (6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid?
(6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid has a molecular weight of 423.47 g/mol, XLogP of 2.03, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 6450625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).