(6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide

C27H28N4O2 — CID 163525313

IUPAC(6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide
SMILESCn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2
InChIInChI=1S/C27H28N4O2/c1-29-16-18-15-24-22(21-10-7-11-23(29)25(18)21)14-19(26(32)30-12-5-6-13-30)17-31(24)27(33)28-20-8-3-2-4-9-20/h2-4,7-11,14,16,19,24H,5-6,12-13,15,17H2,1H3,(H,28,33)/t19-,24-/m1/s1
InChIKeyDOGIJMKPAIOXRB-NTKDMRAZSA-N
MW440.55 g/mol
LogP4.27
Rot. Bonds2

About (6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide

(6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide (PubChem CID 163525313) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide
PubChem CID163525313
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name(6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide
SMILESCn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2
InChIInChI=1S/C27H28N4O2/c1-29-16-18-15-24-22(21-10-7-11-23(29)25(18)21)14-19(26(32)30-12-5-6-13-30)17-31(24)27(33)28-20-8-3-2-4-9-20/h2-4,7-11,14,16,19,24H,5-6,12-13,15,17H2,1H3,(H,28,33)/t19-,24-/m1/s1
InChIKeyDOGIJMKPAIOXRB-NTKDMRAZSA-N
XLogP4.27
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

(6aR,9R)-9-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
CID 56663559
(6aR,9R)-9-(3,4-dihydro-2H-pyridine-1-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
CID 56680570
9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid
CID 68547726
(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride
CID 88808028
(6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid
CID 142759981
[(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone
CID 167171045
[(6aR,9R)-4-hydroxy-6a,7,8,9-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone
CID 141156288
(6aR,9S)-9-[(4-benzhydrylpiperazin-1-yl)methyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline
CID 70116896
3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 55982371
(3R)-N-phenyl-3-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 8868811
(6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 161372967
1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone
CID 169433876

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide?
The IUPAC name of (6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide (CID 163525313) is (6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide.
What is the SMILES notation for (6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide?
The canonical SMILES for (6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide is Cn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2.
What is the InChIKey of (6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide?
The InChIKey is DOGIJMKPAIOXRB-NTKDMRAZSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-29-16-18-15-24-22(21-10-7-11-23(29)25(18)21)14-19(26(32)30-12-5-6-13-30)17-31(24)27(33)28-20-8-3-2-4-9-20/h2-4,7-11,14,16,19,24H,5-6,12-13,15,17H2,1H3,(H,28,33)/t19-,24-/m1/s1.
What are the key properties of (6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide?
(6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-4-methyl-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide is sourced from PubChem (CID 163525313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).