3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C27H29ClN8O — CID 118159740

IUPAC3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCc1nnc2ccc3c(cc(-c4ccn(CCC(=O)N5CCN(C)CC5)n4)n3Cc3cccc(Cl)c3)n12
InChIInChI=1S/C27H29ClN8O/c1-19-29-30-26-7-6-23-25(36(19)26)17-24(35(23)18-20-4-3-5-21(28)16-20)22-8-10-34(31-22)11-9-27(37)33-14-12-32(2)13-15-33/h3-8,10,16-17H,9,11-15,18H2,1-2H3
InChIKeyFISYSVCBWJHOGY-UHFFFAOYSA-N
MW517.04 g/mol
LogP3.72
Rot. Bonds6

About 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 118159740) has the molecular formula C27H29ClN8O and a molecular weight of 517.04 g/mol. Its IUPAC name is 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID118159740
Molecular FormulaC27H29ClN8O
Molecular Weight517.04 g/mol
Exact Mass516.22
IUPAC Name3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCc1nnc2ccc3c(cc(-c4ccn(CCC(=O)N5CCN(C)CC5)n4)n3Cc3cccc(Cl)c3)n12
InChIInChI=1S/C27H29ClN8O/c1-19-29-30-26-7-6-23-25(36(19)26)17-24(35(23)18-20-4-3-5-21(28)16-20)22-8-10-34(31-22)11-9-27(37)33-14-12-32(2)13-15-33/h3-8,10,16-17H,9,11-15,18H2,1-2H3
InChIKeyFISYSVCBWJHOGY-UHFFFAOYSA-N
XLogP3.72
TPSA76.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.04
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 118159740) is 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is Cc1nnc2ccc3c(cc(-c4ccn(CCC(=O)N5CCN(C)CC5)n4)n3Cc3cccc(Cl)c3)n12.
What is the InChIKey of 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is FISYSVCBWJHOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN8O/c1-19-29-30-26-7-6-23-25(36(19)26)17-24(35(23)18-20-4-3-5-21(28)16-20)22-8-10-34(31-22)11-9-27(37)33-14-12-32(2)13-15-33/h3-8,10,16-17H,9,11-15,18H2,1-2H3.
What are the key properties of 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 517.04 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 118159740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).