3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde

C43H49ClN8O4 — CID 166488676

IUPAC3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde
SMILESC/N=C(\c1cccc(C#N)c1)c1ncn(CC2(O)CCN(C)CC2)c(=O)c1N.CNCCCC(C=O)Cc1ccccc1.O=Cc1ccc2c(Cl)ccnc2c1
InChIInChI=1S/C20H24N6O2.C13H19NO.C10H6ClNO/c1-23-17(15-5-3-4-14(10-15)11-21)18-16(22)19(27)26(13-24-18)12-20(28)6-8-25(2)9-7-20;1-14-9-5-8-13(11-15)10-12-6-3-2-4-7-12;11-9-3-4-12-10-5-7(6-13)1-2-8(9)10/h3-5,10,13,28H,6-9,12,22H2,1-2H3;2-4,6-7,11,13-14H,5,8-10H2,1H3;1-6H/b23-17+;;
InChIKeyDZVFHAXNKMSQJD-DQKALADDSA-N
MW777.37 g/mol
LogP5.37
Rot. Bonds12

About 3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde

3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde (PubChem CID 166488676) has the molecular formula C43H49ClN8O4 and a molecular weight of 777.37 g/mol. Its IUPAC name is 3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde.

Molecular Properties

Compound Name3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde
PubChem CID166488676
Molecular FormulaC43H49ClN8O4
Molecular Weight777.37 g/mol
Exact Mass776.36
IUPAC Name3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde
SMILESC/N=C(\c1cccc(C#N)c1)c1ncn(CC2(O)CCN(C)CC2)c(=O)c1N.CNCCCC(C=O)Cc1ccccc1.O=Cc1ccc2c(Cl)ccnc2c1
InChIInChI=1S/C20H24N6O2.C13H19NO.C10H6ClNO/c1-23-17(15-5-3-4-14(10-15)11-21)18-16(22)19(27)26(13-24-18)12-20(28)6-8-25(2)9-7-20;1-14-9-5-8-13(11-15)10-12-6-3-2-4-7-12;11-9-3-4-12-10-5-7(6-13)1-2-8(9)10/h3-5,10,13,28H,6-9,12,22H2,1-2H3;2-4,6-7,11,13-14H,5,8-10H2,1H3;1-6H/b23-17+;;
InChIKeyDZVFHAXNKMSQJD-DQKALADDSA-N
XLogP5.37
TPSA179.59 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.37
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde 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

7-amino-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde;ethane
CID 166488687
3-[[1-[(2R)-2-benzyl-5-[(4-chloroquinoline-7-carbonyl)amino]pentanoyl]-4-hydroxypiperidin-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide
CID 166488636
4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde
CID 134451286
N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide
CID 166488686
5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 167270284
4-chloroquinoline-7-carbaldehyde;methanol
CID 166488648
7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one
CID 166555504
N-benzyl-4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 138512888
3-[[4-hydroxy-1-(2-methyl-3-phenylpropyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 122420674
N-[3-[[1-[2-benzyl-7-(1-ethenylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-7-oxoheptanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 163840797
4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxy-N-methyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
CID 138513046
tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 145134252

Frequently Asked Questions

What is the IUPAC name of 3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde?
The IUPAC name of 3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde (CID 166488676) is 3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde.
What is the SMILES notation for 3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde?
The canonical SMILES for 3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde is C/N=C(\c1cccc(C#N)c1)c1ncn(CC2(O)CCN(C)CC2)c(=O)c1N.CNCCCC(C=O)Cc1ccccc1.O=Cc1ccc2c(Cl)ccnc2c1.
What is the InChIKey of 3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde?
The InChIKey is DZVFHAXNKMSQJD-DQKALADDSA-N. The full InChI is InChI=1S/C20H24N6O2.C13H19NO.C10H6ClNO/c1-23-17(15-5-3-4-14(10-15)11-21)18-16(22)19(27)26(13-24-18)12-20(28)6-8-25(2)9-7-20;1-14-9-5-8-13(11-15)10-12-6-3-2-4-7-12;11-9-3-4-12-10-5-7(6-13)1-2-8(9)10/h3-5,10,13,28H,6-9,12,22H2,1-2H3;2-4,6-7,11,13-14H,5,8-10H2,1H3;1-6H/b23-17+;;.
What are the key properties of 3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde?
3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde has a molecular weight of 777.37 g/mol, XLogP of 5.37, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-[5-amino-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]-N-methylcarbonimidoyl]benzonitrile;2-benzyl-5-(methylamino)pentanal;4-chloroquinoline-7-carbaldehyde is sourced from PubChem (CID 166488676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).