tert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate

C21H28N4O2 — CID 18706819

IUPACtert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate
SMILESCn1nc2c(c1N1CCN(C(=O)OC(C)(C)C)CC1)CCc1ccccc1-2
InChIInChI=1S/C21H28N4O2/c1-21(2,3)27-20(26)25-13-11-24(12-14-25)19-17-10-9-15-7-5-6-8-16(15)18(17)22-23(19)4/h5-8H,9-14H2,1-4H3
InChIKeyOMZSHYUMDXOJFV-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.24
Rot. Bonds1

About tert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate

tert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate (PubChem CID 18706819) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is tert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate
PubChem CID18706819
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Nametert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate
SMILESCn1nc2c(c1N1CCN(C(=O)OC(C)(C)C)CC1)CCc1ccccc1-2
InChIInChI=1S/C21H28N4O2/c1-21(2,3)27-20(26)25-13-11-24(12-14-25)19-17-10-9-15-7-5-6-8-16(15)18(17)22-23(19)4/h5-8H,9-14H2,1-4H3
InChIKeyOMZSHYUMDXOJFV-UHFFFAOYSA-N
XLogP3.24
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate (CID 18706819) is tert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate is Cn1nc2c(c1N1CCN(C(=O)OC(C)(C)C)CC1)CCc1ccccc1-2.
What is the InChIKey of tert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate?
The InChIKey is OMZSHYUMDXOJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-21(2,3)27-20(26)25-13-11-24(12-14-25)19-17-10-9-15-7-5-6-8-16(15)18(17)22-23(19)4/h5-8H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 18706819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).