(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid

C29H39N3O5 — CID 174917572

IUPAC(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(CC)C(=O)O.CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C20H25N3O.C5H8O2.C4H6O2/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;1-3-4(2)5(6)7;1-3(2)4(5)6/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;2-3H2,1H3,(H,6,7);1H2,2H3,(H,5,6)/t14-,18-;;/m1../s1
InChIKeyOIQKFEMTLFOESJ-ROIBWGDASA-N
MW509.65 g/mol
LogP4.59
Rot. Bonds6

About (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid

(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid (PubChem CID 174917572) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid
PubChem CID174917572
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Name(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(CC)C(=O)O.CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C20H25N3O.C5H8O2.C4H6O2/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;1-3-4(2)5(6)7;1-3(2)4(5)6/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;2-3H2,1H3,(H,6,7);1H2,2H3,(H,5,6)/t14-,18-;;/m1../s1
InChIKeyOIQKFEMTLFOESJ-ROIBWGDASA-N
XLogP4.59
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.59
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 (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid?
The IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid (CID 174917572) is (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid?
The canonical SMILES for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(CC)C(=O)O.CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid?
The InChIKey is OIQKFEMTLFOESJ-ROIBWGDASA-N. The full InChI is InChI=1S/C20H25N3O.C5H8O2.C4H6O2/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;1-3-4(2)5(6)7;1-3(2)4(5)6/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;2-3H2,1H3,(H,6,7);1H2,2H3,(H,5,6)/t14-,18-;;/m1../s1.
What are the key properties of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid?
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid has a molecular weight of 509.65 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 174917572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).