4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one

C30H30N4O — CID 91100403

IUPAC4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one
SMILESCC1C=C(c2ccc3[nH]ccc3c2)c2cc(-c3ccc(CN4CCN(C)C(=O)C4)cc3)cnc2C1
InChIInChI=1S/C30H30N4O/c1-20-13-26(23-7-8-28-24(15-23)9-10-31-28)27-16-25(17-32-29(27)14-20)22-5-3-21(4-6-22)18-34-12-11-33(2)30(35)19-34/h3-10,13,15-17,20,31H,11-12,14,18-19H2,1-2H3
InChIKeyLJUPWFLBQAUPTG-UHFFFAOYSA-N
MW462.60 g/mol
LogP5.13
Rot. Bonds4

About 4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one

4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one (PubChem CID 91100403) has the molecular formula C30H30N4O and a molecular weight of 462.60 g/mol. Its IUPAC name is 4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one
PubChem CID91100403
Molecular FormulaC30H30N4O
Molecular Weight462.60 g/mol
Exact Mass462.24
IUPAC Name4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one
SMILESCC1C=C(c2ccc3[nH]ccc3c2)c2cc(-c3ccc(CN4CCN(C)C(=O)C4)cc3)cnc2C1
InChIInChI=1S/C30H30N4O/c1-20-13-26(23-7-8-28-24(15-23)9-10-31-28)27-16-25(17-32-29(27)14-20)22-5-3-21(4-6-22)18-34-12-11-33(2)30(35)19-34/h3-10,13,15-17,20,31H,11-12,14,18-19H2,1-2H3
InChIKeyLJUPWFLBQAUPTG-UHFFFAOYSA-N
XLogP5.13
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one with MolForge

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Related Compounds

3-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]-5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridine
CID 149443901
ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate
CID 160645057
1-[4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-methoxypropan-1-one
CID 158741761
bis(5-(1H-indol-5-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine);5-(3-methylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6-methyl-3-pyridinyl)-7H-cyclopenta[b]pyridine
CID 159865284
5-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]-1H-pyrrolo[3,2-b]pyridine
CID 157484417
[3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 137403911
6-(1H-indol-5-yl)-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one
CID 58217067
3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765088
5-(3-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine
CID 162176179
5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine
CID 159636059
5-[(4-methylpiperidin-1-yl)methyl]-1H-indole
CID 90949338
3-(1H-indazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765268

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one (CID 91100403) is 4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one is CC1C=C(c2ccc3[nH]ccc3c2)c2cc(-c3ccc(CN4CCN(C)C(=O)C4)cc3)cnc2C1.
What is the InChIKey of 4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one?
The InChIKey is LJUPWFLBQAUPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O/c1-20-13-26(23-7-8-28-24(15-23)9-10-31-28)27-16-25(17-32-29(27)14-20)22-5-3-21(4-6-22)18-34-12-11-33(2)30(35)19-34/h3-10,13,15-17,20,31H,11-12,14,18-19H2,1-2H3.
What are the key properties of 4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one?
4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one has a molecular weight of 462.60 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 91100403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).