1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C33H29N5O — CID 46190794

IUPAC1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESCN1CCN(Cc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2)CC1
InChIInChI=1S/C33H29N5O/c1-36-14-16-37(17-15-36)22-23-6-10-28(11-7-23)38-32(39)13-9-26-20-35-31-12-8-24(19-29(31)33(26)38)27-18-25-4-2-3-5-30(25)34-21-27/h2-13,18-21H,14-17,22H2,1H3
InChIKeyMLRYKMPLYNACRR-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.50
Rot. Bonds4

About 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 46190794) has the molecular formula C33H29N5O and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
PubChem CID46190794
Molecular FormulaC33H29N5O
Molecular Weight511.63 g/mol
Exact Mass511.24
IUPAC Name1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESCN1CCN(Cc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2)CC1
InChIInChI=1S/C33H29N5O/c1-36-14-16-37(17-15-36)22-23-6-10-28(11-7-23)38-32(39)13-9-26-20-35-31-12-8-24(19-29(31)33(26)38)27-18-25-4-2-3-5-30(25)34-21-27/h2-13,18-21H,14-17,22H2,1H3
InChIKeyMLRYKMPLYNACRR-UHFFFAOYSA-N
XLogP5.50
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo(h)(1,6)naphthyridin-2(1H)-one
CID 49836027
Bmx-IN-1
CID 71576693
4-(4-Methylpiperazino)-2-(2-pyridyl)quinoline
CID 453063
Quinoline, 4-(4-methyl-1-piperazinyl)-2-(3-pyridinyl)-
CID 453068
1-Methyl-4-{[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium
CID 128904
1,6-dimethyl-5-[2-[(2S)-2-methyl-4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]quinolin-2-one
CID 24804942
5-[2-[(2S)-4-(7-fluoro-2-methylquinolin-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,6-dimethylquinolin-2-one
CID 24804943
1-(4-(4-(cyclopropanecarbonyl)piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780811
1-(4-(4-(2-(4-methylpiperazin-1-yl)acetyl)piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780813
6-methyl-5-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1H-quinolin-2-one
CID 52943811
QL-Xii-03
CID 73776206
4-Piperidin-1-YL-2-pyridin-2-YL-quinoline
CID 2818423

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 46190794) is 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is CN1CCN(Cc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2)CC1.
What is the InChIKey of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The InChIKey is MLRYKMPLYNACRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O/c1-36-14-16-37(17-15-36)22-23-6-10-28(11-7-23)38-32(39)13-9-26-20-35-31-12-8-24(19-29(31)33(26)38)27-18-25-4-2-3-5-30(25)34-21-27/h2-13,18-21H,14-17,22H2,1H3.
What are the key properties of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 511.63 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 46190794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).