(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;1-methoxy-3-methylbenzene

C28H35N3O2 — CID 175310516

IUPAC(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;1-methoxy-3-methylbenzene
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.COc1cccc(C)c1
InChIInChI=1S/C20H25N3O.C8H10O/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;1-7-4-3-5-8(6-7)9-2/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;3-6H,1-2H3/t14-,18-;/m1./s1
InChIKeyIAZPSWWNBNRECG-KEZWHQCISA-N
MW445.61 g/mol
LogP4.91
Rot. Bonds4

About (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;1-methoxy-3-methylbenzene

(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;1-methoxy-3-methylbenzene (PubChem CID 175310516) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 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;1-methoxy-3-methylbenzene.

Molecular Properties

Compound Name(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;1-methoxy-3-methylbenzene
PubChem CID175310516
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;1-methoxy-3-methylbenzene
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.COc1cccc(C)c1
InChIInChI=1S/C20H25N3O.C8H10O/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;1-7-4-3-5-8(6-7)9-2/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;3-6H,1-2H3/t14-,18-;/m1./s1
InChIKeyIAZPSWWNBNRECG-KEZWHQCISA-N
XLogP4.91
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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;1-methoxy-3-methylbenzene?
The IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;1-methoxy-3-methylbenzene (CID 175310516) is (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;1-methoxy-3-methylbenzene.
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;1-methoxy-3-methylbenzene?
The canonical SMILES for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;1-methoxy-3-methylbenzene is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.COc1cccc(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;1-methoxy-3-methylbenzene?
The InChIKey is IAZPSWWNBNRECG-KEZWHQCISA-N. The full InChI is InChI=1S/C20H25N3O.C8H10O/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;1-7-4-3-5-8(6-7)9-2/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;3-6H,1-2H3/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;1-methoxy-3-methylbenzene?
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;1-methoxy-3-methylbenzene has a molecular weight of 445.61 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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;1-methoxy-3-methylbenzene is sourced from PubChem (CID 175310516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).