tert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate

C23H28N6O3 — CID 58354651

IUPACtert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate
SMILESCOc1cnc2[nH]c3cnc(-c4cnn(CCCCNC(=O)OC(C)(C)C)c4)cc3c2c1
InChIInChI=1S/C23H28N6O3/c1-23(2,3)32-22(30)24-7-5-6-8-29-14-15(11-27-29)19-10-17-18-9-16(31-4)12-26-21(18)28-20(17)13-25-19/h9-14H,5-8H2,1-4H3,(H,24,30)(H,26,28)
InChIKeyCEECVOKPZXABGE-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.29
Rot. Bonds7

About tert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate

tert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate (PubChem CID 58354651) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate
PubChem CID58354651
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Nametert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate
SMILESCOc1cnc2[nH]c3cnc(-c4cnn(CCCCNC(=O)OC(C)(C)C)c4)cc3c2c1
InChIInChI=1S/C23H28N6O3/c1-23(2,3)32-22(30)24-7-5-6-8-29-14-15(11-27-29)19-10-17-18-9-16(31-4)12-26-21(18)28-20(17)13-25-19/h9-14H,5-8H2,1-4H3,(H,24,30)(H,26,28)
InChIKeyCEECVOKPZXABGE-UHFFFAOYSA-N
XLogP4.29
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate (CID 58354651) is tert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate is COc1cnc2[nH]c3cnc(-c4cnn(CCCCNC(=O)OC(C)(C)C)c4)cc3c2c1.
What is the InChIKey of tert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate?
The InChIKey is CEECVOKPZXABGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-23(2,3)32-22(30)24-7-5-6-8-29-14-15(11-27-29)19-10-17-18-9-16(31-4)12-26-21(18)28-20(17)13-25-19/h9-14H,5-8H2,1-4H3,(H,24,30)(H,26,28).
What are the key properties of tert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate?
tert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate has a molecular weight of 436.52 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]butyl]carbamate is sourced from PubChem (CID 58354651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).