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

C28H30ClN5O2 — CID 67709817

IUPAC4-(3-chloro-2-methylphenyl)-3-(1-piperazin-1-ylpropyl)-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
SMILESCCC(c1nn(Cc2cccnc2)c2cc3c(c(-c4cccc(Cl)c4C)c12)OCO3)N1CCNCC1
InChIInChI=1S/C28H30ClN5O2/c1-3-22(33-12-10-30-11-13-33)27-26-23(34(32-27)16-19-6-5-9-31-15-19)14-24-28(36-17-35-24)25(26)20-7-4-8-21(29)18(20)2/h4-9,14-15,22,30H,3,10-13,16-17H2,1-2H3
InChIKeyUKTPWHHZFMNSFO-UHFFFAOYSA-N
MW504.03 g/mol
LogP5.19
Rot. Bonds6

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

4-(3-chloro-2-methylphenyl)-3-(1-piperazin-1-ylpropyl)-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole (PubChem CID 67709817) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is 4-(3-chloro-2-methylphenyl)-3-(1-piperazin-1-ylpropyl)-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole.

Molecular Properties

Compound Name4-(3-chloro-2-methylphenyl)-3-(1-piperazin-1-ylpropyl)-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
PubChem CID67709817
Molecular FormulaC28H30ClN5O2
Molecular Weight504.03 g/mol
Exact Mass503.21
IUPAC Name4-(3-chloro-2-methylphenyl)-3-(1-piperazin-1-ylpropyl)-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
SMILESCCC(c1nn(Cc2cccnc2)c2cc3c(c(-c4cccc(Cl)c4C)c12)OCO3)N1CCNCC1
InChIInChI=1S/C28H30ClN5O2/c1-3-22(33-12-10-30-11-13-33)27-26-23(34(32-27)16-19-6-5-9-31-15-19)14-24-28(36-17-35-24)25(26)20-7-4-8-21(29)18(20)2/h4-9,14-15,22,30H,3,10-13,16-17H2,1-2H3
InChIKeyUKTPWHHZFMNSFO-UHFFFAOYSA-N
XLogP5.19
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
CID 67709830
4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole
CID 67709816
1-[(1S)-1-pyridin-3-ylpropyl]piperazine
CID 92764058
1-[(1S)-1-(1,3-benzodioxol-4-yl)propyl]piperazine;dihydrochloride
CID 171282206
3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-(pyridin-3-ylmethyl)indazole
CID 18184097
5-(2-chlorophenyl)-3-(1-piperazin-1-ylpropyl)-1,2,4-oxadiazole
CID 63342891
1-[(1R)-1-(2-chlorophenyl)propyl]piperazine
CID 92754288
N-methyl-2-piperazin-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 115255740
1-[(1R)-1-(1,3-benzodioxol-4-yl)butyl]piperazine;dihydrochloride
CID 171294850
2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171277444
1-[(3-chlorophenyl)-pyridin-3-ylmethyl]piperazine
CID 3810529
1-[(1S)-1-pyridin-3-ylpentyl]piperazine
CID 171308841

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylphenyl)-3-(1-piperazin-1-ylpropyl)-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?
The IUPAC name of 4-(3-chloro-2-methylphenyl)-3-(1-piperazin-1-ylpropyl)-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole (CID 67709817) is 4-(3-chloro-2-methylphenyl)-3-(1-piperazin-1-ylpropyl)-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole.
What is the SMILES notation for 4-(3-chloro-2-methylphenyl)-3-(1-piperazin-1-ylpropyl)-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?
The canonical SMILES for 4-(3-chloro-2-methylphenyl)-3-(1-piperazin-1-ylpropyl)-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole is CCC(c1nn(Cc2cccnc2)c2cc3c(c(-c4cccc(Cl)c4C)c12)OCO3)N1CCNCC1.
What is the InChIKey of 4-(3-chloro-2-methylphenyl)-3-(1-piperazin-1-ylpropyl)-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?
The InChIKey is UKTPWHHZFMNSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2/c1-3-22(33-12-10-30-11-13-33)27-26-23(34(32-27)16-19-6-5-9-31-15-19)14-24-28(36-17-35-24)25(26)20-7-4-8-21(29)18(20)2/h4-9,14-15,22,30H,3,10-13,16-17H2,1-2H3.
What are the key properties of 4-(3-chloro-2-methylphenyl)-3-(1-piperazin-1-ylpropyl)-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?
4-(3-chloro-2-methylphenyl)-3-(1-piperazin-1-ylpropyl)-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole has a molecular weight of 504.03 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylphenyl)-3-(1-piperazin-1-ylpropyl)-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole is sourced from PubChem (CID 67709817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).