6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C24H23ClN8 — CID 44594394

IUPAC6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCN1CCN(c2ccc(-c3cnc4[nH]c5c(Cl)nc(-c6cnn(C)c6)nc5c4c3)cc2)CC1
InChIInChI=1S/C24H23ClN8/c1-31-7-9-33(10-8-31)18-5-3-15(4-6-18)16-11-19-20-21(29-24(19)26-12-16)22(25)30-23(28-20)17-13-27-32(2)14-17/h3-6,11-14H,7-10H2,1-2H3,(H,26,29)
InChIKeyJZXCUAXRQTZRMK-UHFFFAOYSA-N
MW458.96 g/mol
LogP3.98
Rot. Bonds3

About 6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 44594394) has the molecular formula C24H23ClN8 and a molecular weight of 458.96 g/mol. Its IUPAC name is 6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID44594394
Molecular FormulaC24H23ClN8
Molecular Weight458.96 g/mol
Exact Mass458.17
IUPAC Name6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCN1CCN(c2ccc(-c3cnc4[nH]c5c(Cl)nc(-c6cnn(C)c6)nc5c4c3)cc2)CC1
InChIInChI=1S/C24H23ClN8/c1-31-7-9-33(10-8-31)18-5-3-15(4-6-18)16-11-19-20-21(29-24(19)26-12-16)22(25)30-23(28-20)17-13-27-32(2)14-17/h3-6,11-14H,7-10H2,1-2H3,(H,26,29)
InChIKeyJZXCUAXRQTZRMK-UHFFFAOYSA-N
XLogP3.98
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.96
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 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

12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 44594539
3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 146272522
2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
CID 146274382
N-[10-methyl-5-(4-methylpiperazin-1-yl)-17-(1-methylpyrazol-4-yl)-19,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaen-9-yl]prop-2-enamide
CID 159200944
3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 138754280
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 155794913
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
5-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
CID 162691598
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone
CID 146274420
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494
4-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 164572804
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386

Frequently Asked Questions

What is the IUPAC name of 6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 44594394) is 6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CN1CCN(c2ccc(-c3cnc4[nH]c5c(Cl)nc(-c6cnn(C)c6)nc5c4c3)cc2)CC1.
What is the InChIKey of 6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is JZXCUAXRQTZRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8/c1-31-7-9-33(10-8-31)18-5-3-15(4-6-18)16-11-19-20-21(29-24(19)26-12-16)22(25)30-23(28-20)17-13-27-32(2)14-17/h3-6,11-14H,7-10H2,1-2H3,(H,26,29).
What are the key properties of 6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 458.96 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-12-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 44594394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).