tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate

C27H33N9O2 — CID 67234343

IUPACtert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C27H33N9O2/c1-27(2,3)38-26(37)35-14-12-34(13-15-35)23-9-8-22(32-33-23)30-25-29-16-20-19-10-11-28-17-21(19)36(24(20)31-25)18-6-4-5-7-18/h8-11,16-18H,4-7,12-15H2,1-3H3,(H,29,30,31,32)
InChIKeySZWVJTNSHGOZJI-UHFFFAOYSA-N
MW515.62 g/mol
LogP4.69
Rot. Bonds4

About tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate (PubChem CID 67234343) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate
PubChem CID67234343
Molecular FormulaC27H33N9O2
Molecular Weight515.62 g/mol
Exact Mass515.28
IUPAC Nametert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C27H33N9O2/c1-27(2,3)38-26(37)35-14-12-34(13-15-35)23-9-8-22(32-33-23)30-25-29-16-20-19-10-11-28-17-21(19)36(24(20)31-25)18-6-4-5-7-18/h8-11,16-18H,4-7,12-15H2,1-3H3,(H,29,30,31,32)
InChIKeySZWVJTNSHGOZJI-UHFFFAOYSA-N
XLogP4.69
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate (CID 67234343) is tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate?
The InChIKey is SZWVJTNSHGOZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-27(2,3)38-26(37)35-14-12-34(13-15-35)23-9-8-22(32-33-23)30-25-29-16-20-19-10-11-28-17-21(19)36(24(20)31-25)18-6-4-5-7-18/h8-11,16-18H,4-7,12-15H2,1-3H3,(H,29,30,31,32).
What are the key properties of tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate has a molecular weight of 515.62 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67234343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).