tert-butyl 4-[6-[(10-chloro-8-cyclopentyl-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

C28H33ClN8O2 — CID 58299799

IUPACtert-butyl 4-[6-[(10-chloro-8-cyclopentyl-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
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C28H33ClN8O2/c1-28(2,3)39-27(38)36-14-12-35(13-15-36)19-8-9-22(31-16-19)33-26-32-17-21-20-10-11-30-24(29)23(20)37(25(21)34-26)18-6-4-5-7-18/h8-11,16-18H,4-7,12-15H2,1-3H3,(H,31,32,33,34)
InChIKeyYJLFSVNWDMCEGV-UHFFFAOYSA-N
MW549.08 g/mol
LogP5.94
Rot. Bonds4

About tert-butyl 4-[6-[(10-chloro-8-cyclopentyl-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-[(10-chloro-8-cyclopentyl-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 58299799) has the molecular formula C28H33ClN8O2 and a molecular weight of 549.08 g/mol. Its IUPAC name is tert-butyl 4-[6-[(10-chloro-8-cyclopentyl-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-[(10-chloro-8-cyclopentyl-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 CID58299799
Molecular FormulaC28H33ClN8O2
Molecular Weight549.08 g/mol
Exact Mass548.24
IUPAC Nametert-butyl 4-[6-[(10-chloro-8-cyclopentyl-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
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C28H33ClN8O2/c1-28(2,3)39-27(38)36-14-12-35(13-15-36)19-8-9-22(31-16-19)33-26-32-17-21-20-10-11-30-24(29)23(20)37(25(21)34-26)18-6-4-5-7-18/h8-11,16-18H,4-7,12-15H2,1-3H3,(H,31,32,33,34)
InChIKeyYJLFSVNWDMCEGV-UHFFFAOYSA-N
XLogP5.94
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.08
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-[(10-chloro-8-cyclopentyl-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-[(10-chloro-8-cyclopentyl-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-[(10-chloro-8-cyclopentyl-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 58299799) is tert-butyl 4-[6-[(10-chloro-8-cyclopentyl-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-[(10-chloro-8-cyclopentyl-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-[(10-chloro-8-cyclopentyl-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 CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(10-chloro-8-cyclopentyl-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 YJLFSVNWDMCEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O2/c1-28(2,3)39-27(38)36-14-12-35(13-15-36)19-8-9-22(31-16-19)33-26-32-17-21-20-10-11-30-24(29)23(20)37(25(21)34-26)18-6-4-5-7-18/h8-11,16-18H,4-7,12-15H2,1-3H3,(H,31,32,33,34).
What are the key properties of tert-butyl 4-[6-[(10-chloro-8-cyclopentyl-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-[(10-chloro-8-cyclopentyl-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 549.08 g/mol, XLogP of 5.94, 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-[(10-chloro-8-cyclopentyl-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 58299799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).