tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate

C24H26ClN3O3 — CID 59677121

IUPACtert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3C(C=O)=Cc3cccnc32)CC1
InChIInChI=1S/C24H26ClN3O3/c1-24(2,3)31-23(30)28-11-9-27(10-12-28)22-19-7-6-18(25)14-20(19)17(15-29)13-16-5-4-8-26-21(16)22/h4-8,13-15,22H,9-12H2,1-3H3
InChIKeyLQAXFWFBCGMLJB-UHFFFAOYSA-N
MW439.94 g/mol
LogP4.43
Rot. Bonds2

About tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate

tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate (PubChem CID 59677121) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
PubChem CID59677121
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Nametert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3C(C=O)=Cc3cccnc32)CC1
InChIInChI=1S/C24H26ClN3O3/c1-24(2,3)31-23(30)28-11-9-27(10-12-28)22-19-7-6-18(25)14-20(19)17(15-29)13-16-5-4-8-26-21(16)22/h4-8,13-15,22H,9-12H2,1-3H3
InChIKeyLQAXFWFBCGMLJB-UHFFFAOYSA-N
XLogP4.43
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate (CID 59677121) is tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3C(C=O)=Cc3cccnc32)CC1.
What is the InChIKey of tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate?
The InChIKey is LQAXFWFBCGMLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-24(2,3)31-23(30)28-11-9-27(10-12-28)22-19-7-6-18(25)14-20(19)17(15-29)13-16-5-4-8-26-21(16)22/h4-8,13-15,22H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate has a molecular weight of 439.94 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 59677121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).