methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate

C22H28N4O3 — CID 70395871

IUPACmethyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate
SMILESCCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]c(C(=O)OC)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C22H28N4O3/c1-5-26(6-2)22(28)23-13-10-15-14-8-7-9-17-19(14)16(11-18(15)25(3)12-13)20(24-17)21(27)29-4/h7-10,13,18,24H,5-6,11-12H2,1-4H3,(H,23,28)/t13-,18+/m0/s1
InChIKeyOLWQBIJXBANYCA-SCLBCKFNSA-N
MW396.49 g/mol
LogP2.63
Rot. Bonds4

About methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate

methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate (PubChem CID 70395871) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate
PubChem CID70395871
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namemethyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate
SMILESCCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]c(C(=O)OC)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C22H28N4O3/c1-5-26(6-2)22(28)23-13-10-15-14-8-7-9-17-19(14)16(11-18(15)25(3)12-13)20(24-17)21(27)29-4/h7-10,13,18,24H,5-6,11-12H2,1-4H3,(H,23,28)/t13-,18+/m0/s1
InChIKeyOLWQBIJXBANYCA-SCLBCKFNSA-N
XLogP2.63
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate?
The IUPAC name of methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate (CID 70395871) is methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate.
What is the SMILES notation for methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate?
The canonical SMILES for methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate is CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]c(C(=O)OC)c(c34)C[C@H]2N(C)C1.
What is the InChIKey of methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate?
The InChIKey is OLWQBIJXBANYCA-SCLBCKFNSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-5-26(6-2)22(28)23-13-10-15-14-8-7-9-17-19(14)16(11-18(15)25(3)12-13)20(24-17)21(27)29-4/h7-10,13,18,24H,5-6,11-12H2,1-4H3,(H,23,28)/t13-,18+/m0/s1.
What are the key properties of methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate?
methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate is sourced from PubChem (CID 70395871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).