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

C29H36N8O2 — CID 58299555

IUPACtert-butyl 4-[6-[(8-cyclopentyl-10-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1nccc2c3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)nc3n(C3CCCC3)c12
InChIInChI=1S/C29H36N8O2/c1-19-25-22(11-12-30-19)23-18-32-27(34-26(23)37(25)20-7-5-6-8-20)33-24-10-9-21(17-31-24)35-13-15-36(16-14-35)28(38)39-29(2,3)4/h9-12,17-18,20H,5-8,13-16H2,1-4H3,(H,31,32,33,34)
InChIKeyZTKNRTNXOFEVDJ-UHFFFAOYSA-N
MW528.66 g/mol
LogP5.60
Rot. Bonds4

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

tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 58299555) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(8-cyclopentyl-10-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID58299555
Molecular FormulaC29H36N8O2
Molecular Weight528.66 g/mol
Exact Mass528.30
IUPAC Nametert-butyl 4-[6-[(8-cyclopentyl-10-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1nccc2c3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)nc3n(C3CCCC3)c12
InChIInChI=1S/C29H36N8O2/c1-19-25-22(11-12-30-19)23-18-32-27(34-26(23)37(25)20-7-5-6-8-20)33-24-10-9-21(17-31-24)35-13-15-36(16-14-35)28(38)39-29(2,3)4/h9-12,17-18,20H,5-8,13-16H2,1-4H3,(H,31,32,33,34)
InChIKeyZTKNRTNXOFEVDJ-UHFFFAOYSA-N
XLogP5.60
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate (CID 58299555) is tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate is Cc1nccc2c3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)nc3n(C3CCCC3)c12.
What is the InChIKey of tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZTKNRTNXOFEVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-19-25-22(11-12-30-19)23-18-32-27(34-26(23)37(25)20-7-5-6-8-20)33-24-10-9-21(17-31-24)35-13-15-36(16-14-35)28(38)39-29(2,3)4/h9-12,17-18,20H,5-8,13-16H2,1-4H3,(H,31,32,33,34).
What are the key properties of tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 528.66 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58299555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).