5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole

C30H36N4O — CID 134063719

IUPAC5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole
SMILESCc1ccc(OCc2ccccc2)c2c1CC1C(c3ccc(CN4CCN(C)CC4)cc3)NNC21
InChIInChI=1S/C30H36N4O/c1-21-8-13-27(35-20-23-6-4-3-5-7-23)28-25(21)18-26-29(31-32-30(26)28)24-11-9-22(10-12-24)19-34-16-14-33(2)15-17-34/h3-13,26,29-32H,14-20H2,1-2H3
InChIKeyYIPWPTGSJUOKNZ-UHFFFAOYSA-N
MW468.65 g/mol
LogP4.38
Rot. Bonds6

About 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole

5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole (PubChem CID 134063719) has the molecular formula C30H36N4O and a molecular weight of 468.65 g/mol. Its IUPAC name is 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole.

Molecular Properties

Compound Name5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole
PubChem CID134063719
Molecular FormulaC30H36N4O
Molecular Weight468.65 g/mol
Exact Mass468.29
IUPAC Name5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole
SMILESCc1ccc(OCc2ccccc2)c2c1CC1C(c3ccc(CN4CCN(C)CC4)cc3)NNC21
InChIInChI=1S/C30H36N4O/c1-21-8-13-27(35-20-23-6-4-3-5-7-23)28-25(21)18-26-29(31-32-30(26)28)24-11-9-22(10-12-24)19-34-16-14-33(2)15-17-34/h3-13,26,29-32H,14-20H2,1-2H3
InChIKeyYIPWPTGSJUOKNZ-UHFFFAOYSA-N
XLogP4.38
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole?
The IUPAC name of 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole (CID 134063719) is 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole.
What is the SMILES notation for 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole?
The canonical SMILES for 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole is Cc1ccc(OCc2ccccc2)c2c1CC1C(c3ccc(CN4CCN(C)CC4)cc3)NNC21.
What is the InChIKey of 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole?
The InChIKey is YIPWPTGSJUOKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O/c1-21-8-13-27(35-20-23-6-4-3-5-7-23)28-25(21)18-26-29(31-32-30(26)28)24-11-9-22(10-12-24)19-34-16-14-33(2)15-17-34/h3-13,26,29-32H,14-20H2,1-2H3.
What are the key properties of 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole?
5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole has a molecular weight of 468.65 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole is sourced from PubChem (CID 134063719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).