1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine

C28H36ClN9 — CID 142398458

IUPAC1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(-c3ccc4ncc5nnc(N6CCC(N(C)C)CC6)n5c4n3)cc2Cl)CC1
InChIInChI=1S/C28H36ClN9/c1-34(2)20-9-13-36(14-10-20)25-8-5-19(17-22(25)29)23-6-7-24-27(31-23)38-26(18-30-24)32-33-28(38)37-15-11-21(12-16-37)35(3)4/h5-8,17-18,20-21H,9-16H2,1-4H3
InChIKeyMROWLKXCSREAMH-UHFFFAOYSA-N
MW534.11 g/mol
LogP4.05
Rot. Bonds5

About 1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine

1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 142398458) has the molecular formula C28H36ClN9 and a molecular weight of 534.11 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine
PubChem CID142398458
Molecular FormulaC28H36ClN9
Molecular Weight534.11 g/mol
Exact Mass533.28
IUPAC Name1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(-c3ccc4ncc5nnc(N6CCC(N(C)C)CC6)n5c4n3)cc2Cl)CC1
InChIInChI=1S/C28H36ClN9/c1-34(2)20-9-13-36(14-10-20)25-8-5-19(17-22(25)29)23-6-7-24-27(31-23)38-26(18-30-24)32-33-28(38)37-15-11-21(12-16-37)35(3)4/h5-8,17-18,20-21H,9-16H2,1-4H3
InChIKeyMROWLKXCSREAMH-UHFFFAOYSA-N
XLogP4.05
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.11
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine with MolForge

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Related Compounds

1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine
CID 170547724
N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine
CID 142398476
N,N-dimethyl-1-[4-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]piperidin-4-amine
CID 142398564
1-[3-bromo-4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 55130530
(1R)-1-[3-chloro-4-[3-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 79026265
1-[1-[2-chloro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836525
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]piperidin-4-yl]ethanol
CID 106836509
1-(2-methoxy-4-propan-2-ylphenyl)-N,N-dimethylpiperidin-4-amine
CID 139409848
(1R)-1-[3-chloro-4-(4-methoxypiperidin-1-yl)phenyl]ethanol
CID 63370825
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1,5-naphthyridin-3-yl]ethanone
CID 136927299
1-(6-bromoquinazolin-2-yl)-N,N-dimethylpiperidin-4-amine
CID 172905670

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine (CID 142398458) is 1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine is CN(C)C1CCN(c2ccc(-c3ccc4ncc5nnc(N6CCC(N(C)C)CC6)n5c4n3)cc2Cl)CC1.
What is the InChIKey of 1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is MROWLKXCSREAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN9/c1-34(2)20-9-13-36(14-10-20)25-8-5-19(17-22(25)29)23-6-7-24-27(31-23)38-26(18-30-24)32-33-28(38)37-15-11-21(12-16-37)35(3)4/h5-8,17-18,20-21H,9-16H2,1-4H3.
What are the key properties of 1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine?
1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 534.11 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[3-[4-(dimethylamino)piperidin-1-yl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]phenyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 142398458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).