4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole

C27H28ClN5O2 — CID 67709830

IUPAC4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
SMILESCCc1nn(Cc2cccnc2)c2cc3c(c(N4CCN(c5cccc(Cl)c5C)CC4)c12)OCO3
InChIInChI=1S/C27H28ClN5O2/c1-3-21-25-23(33(30-21)16-19-6-5-9-29-15-19)14-24-27(35-17-34-24)26(25)32-12-10-31(11-13-32)22-8-4-7-20(28)18(22)2/h4-9,14-15H,3,10-13,16-17H2,1-2H3
InChIKeyYSINXTPDZIRRBR-UHFFFAOYSA-N
MW490.01 g/mol
LogP5.06
Rot. Bonds5

About 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole

4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole (PubChem CID 67709830) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole.

Molecular Properties

Compound Name4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
PubChem CID67709830
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC Name4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
SMILESCCc1nn(Cc2cccnc2)c2cc3c(c(N4CCN(c5cccc(Cl)c5C)CC4)c12)OCO3
InChIInChI=1S/C27H28ClN5O2/c1-3-21-25-23(33(30-21)16-19-6-5-9-29-15-19)14-24-27(35-17-34-24)26(25)32-12-10-31(11-13-32)22-8-4-7-20(28)18(22)2/h4-9,14-15H,3,10-13,16-17H2,1-2H3
InChIKeyYSINXTPDZIRRBR-UHFFFAOYSA-N
XLogP5.06
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.01
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?
The IUPAC name of 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole (CID 67709830) is 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole.
What is the SMILES notation for 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?
The canonical SMILES for 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole is CCc1nn(Cc2cccnc2)c2cc3c(c(N4CCN(c5cccc(Cl)c5C)CC4)c12)OCO3.
What is the InChIKey of 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?
The InChIKey is YSINXTPDZIRRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c1-3-21-25-23(33(30-21)16-19-6-5-9-29-15-19)14-24-27(35-17-34-24)26(25)32-12-10-31(11-13-32)22-8-4-7-20(28)18(22)2/h4-9,14-15H,3,10-13,16-17H2,1-2H3.
What are the key properties of 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?
4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole has a molecular weight of 490.01 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole is sourced from PubChem (CID 67709830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).