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

C26H39N3O4 — CID 174977467

IUPAC(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-(2-ethoxyethoxy)ethanol
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CCOCCOCCO
InChIInChI=1S/C20H25N3O.C6H14O3/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;1-2-8-5-6-9-4-3-7/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;7H,2-6H2,1H3/t14-,18-;/m1./s1
InChIKeyRSBYCOITEFJHGH-KEZWHQCISA-N
MW457.62 g/mol
LogP2.94
Rot. Bonds9

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

(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-(2-ethoxyethoxy)ethanol (PubChem CID 174977467) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 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-(2-ethoxyethoxy)ethanol.

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-(2-ethoxyethoxy)ethanol
PubChem CID174977467
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Name(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-(2-ethoxyethoxy)ethanol
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CCOCCOCCO
InChIInChI=1S/C20H25N3O.C6H14O3/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;1-2-8-5-6-9-4-3-7/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;7H,2-6H2,1H3/t14-,18-;/m1./s1
InChIKeyRSBYCOITEFJHGH-KEZWHQCISA-N
XLogP2.94
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-ethoxyethoxy)ethanol?
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-(2-ethoxyethoxy)ethanol (CID 174977467) is (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-(2-ethoxyethoxy)ethanol.
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-(2-ethoxyethoxy)ethanol?
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-(2-ethoxyethoxy)ethanol is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CCOCCOCCO.
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-(2-ethoxyethoxy)ethanol?
The InChIKey is RSBYCOITEFJHGH-KEZWHQCISA-N. The full InChI is InChI=1S/C20H25N3O.C6H14O3/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;1-2-8-5-6-9-4-3-7/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;7H,2-6H2,1H3/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-(2-ethoxyethoxy)ethanol?
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-(2-ethoxyethoxy)ethanol has a molecular weight of 457.62 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-ethoxyethoxy)ethanol is sourced from PubChem (CID 174977467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).