(9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

C28H33N3O2 — CID 171536868

IUPAC(9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2(C)N(Cc2ccccc2OC)C1
InChIInChI=1S/C28H33N3O2/c1-5-30(6-2)27(32)20-14-23-22-11-9-12-24-26(22)21(16-29-24)15-28(23,3)31(18-20)17-19-10-7-8-13-25(19)33-4/h7-14,16,20,29H,5-6,15,17-18H2,1-4H3/t20-,28?/m1/s1
InChIKeyFIUUBPVHNDPFKY-HFLPEKOISA-N
MW443.59 g/mol
LogP4.88
Rot. Bonds6

About (9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

(9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 171536868) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID171536868
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2(C)N(Cc2ccccc2OC)C1
InChIInChI=1S/C28H33N3O2/c1-5-30(6-2)27(32)20-14-23-22-11-9-12-24-26(22)21(16-29-24)15-28(23,3)31(18-20)17-19-10-7-8-13-25(19)33-4/h7-14,16,20,29H,5-6,15,17-18H2,1-4H3/t20-,28?/m1/s1
InChIKeyFIUUBPVHNDPFKY-HFLPEKOISA-N
XLogP4.88
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6aR,9R)-N,N-diethyl-6a-methyl-7-prop-2-enyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 166038736
(6aR,9R)-N,N-diethyl-6a-methyl-7-[(3-methylphenyl)methyl]-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 172578083
[(9R)-6a-methyl-7-prop-2-ynyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone
CID 166092004
N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 3981
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methyl 2-methylprop-2-enoate
CID 174928329
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;1-chloropyrrolidine-2,5-dione
CID 174850219
(6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091745
(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
potassium;sodium;(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hydride;hydrate
CID 174919313
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;ethene;propane-1,3-diol
CID 174860696
(6aR,9R)-N,N-diethyl-7-(pyridazin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172577965
(6aR,9R)-7-cyclopentyl-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 178007443

Frequently Asked Questions

What is the IUPAC name of (9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 171536868) is (9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2(C)N(Cc2ccccc2OC)C1.
What is the InChIKey of (9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is FIUUBPVHNDPFKY-HFLPEKOISA-N. The full InChI is InChI=1S/C28H33N3O2/c1-5-30(6-2)27(32)20-14-23-22-11-9-12-24-26(22)21(16-29-24)15-28(23,3)31(18-20)17-19-10-7-8-13-25(19)33-4/h7-14,16,20,29H,5-6,15,17-18H2,1-4H3/t20-,28?/m1/s1.
What are the key properties of (9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
(9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 171536868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).