tert-butyl N-[5-[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]pentyl]carbamate

C24H30N6O3 — CID 58354660

IUPACtert-butyl N-[5-[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]pentyl]carbamate
SMILESCOc1cnc2[nH]c3cnc(-c4cnn(CCCCCNC(=O)OC(C)(C)C)c4)cc3c2c1
InChIInChI=1S/C24H30N6O3/c1-24(2,3)33-23(31)25-8-6-5-7-9-30-15-16(12-28-30)20-11-18-19-10-17(32-4)13-27-22(19)29-21(18)14-26-20/h10-15H,5-9H2,1-4H3,(H,25,31)(H,27,29)
InChIKeyXHCGHHCKOPSPIB-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.68
Rot. Bonds8

About tert-butyl N-[5-[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]pentyl]carbamate

tert-butyl N-[5-[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]pentyl]carbamate (PubChem CID 58354660) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl N-[5-[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]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[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]pentyl]carbamate
PubChem CID58354660
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Nametert-butyl N-[5-[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]pentyl]carbamate
SMILESCOc1cnc2[nH]c3cnc(-c4cnn(CCCCCNC(=O)OC(C)(C)C)c4)cc3c2c1
InChIInChI=1S/C24H30N6O3/c1-24(2,3)33-23(31)25-8-6-5-7-9-30-15-16(12-28-30)20-11-18-19-10-17(32-4)13-27-22(19)29-21(18)14-26-20/h10-15H,5-9H2,1-4H3,(H,25,31)(H,27,29)
InChIKeyXHCGHHCKOPSPIB-UHFFFAOYSA-N
XLogP4.68
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.68
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-[5-[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]pentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[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]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[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]pentyl]carbamate (CID 58354660) is tert-butyl N-[5-[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]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[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]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[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]pentyl]carbamate is COc1cnc2[nH]c3cnc(-c4cnn(CCCCCNC(=O)OC(C)(C)C)c4)cc3c2c1.
What is the InChIKey of tert-butyl N-[5-[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]pentyl]carbamate?
The InChIKey is XHCGHHCKOPSPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-24(2,3)33-23(31)25-8-6-5-7-9-30-15-16(12-28-30)20-11-18-19-10-17(32-4)13-27-22(19)29-21(18)14-26-20/h10-15H,5-9H2,1-4H3,(H,25,31)(H,27,29).
What are the key properties of tert-butyl N-[5-[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]pentyl]carbamate?
tert-butyl N-[5-[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]pentyl]carbamate has a molecular weight of 450.54 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[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]pentyl]carbamate is sourced from PubChem (CID 58354660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).