tert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate

C27H38N8O3 — CID 155818220

IUPACtert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)C1CN(C)C(=O)C2=CC3C=NC(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)=NC3N21
InChIInChI=1S/C27H38N8O3/c1-17(2)21-16-32(6)24(36)20-13-18-14-29-25(31-23(18)35(20)21)30-22-8-7-19(15-28-22)33-9-11-34(12-10-33)26(37)38-27(3,4)5/h7-8,13-15,17-18,21,23H,9-12,16H2,1-6H3,(H,28,30,31)
InChIKeyDUYAGDRDJPVOKA-UHFFFAOYSA-N
MW522.65 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 155818220) has the molecular formula C27H38N8O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID155818220
Molecular FormulaC27H38N8O3
Molecular Weight522.65 g/mol
Exact Mass522.31
IUPAC Nametert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)C1CN(C)C(=O)C2=CC3C=NC(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)=NC3N21
InChIInChI=1S/C27H38N8O3/c1-17(2)21-16-32(6)24(36)20-13-18-14-29-25(31-23(18)35(20)21)30-22-8-7-19(15-28-22)33-9-11-34(12-10-33)26(37)38-27(3,4)5/h7-8,13-15,17-18,21,23H,9-12,16H2,1-6H3,(H,28,30,31)
InChIKeyDUYAGDRDJPVOKA-UHFFFAOYSA-N
XLogP2.63
TPSA105.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-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-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate (CID 155818220) is tert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate is CC(C)C1CN(C)C(=O)C2=CC3C=NC(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)=NC3N21.
What is the InChIKey of tert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is DUYAGDRDJPVOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O3/c1-17(2)21-16-32(6)24(36)20-13-18-14-29-25(31-23(18)35(20)21)30-22-8-7-19(15-28-22)33-9-11-34(12-10-33)26(37)38-27(3,4)5/h7-8,13-15,17-18,21,23H,9-12,16H2,1-6H3,(H,28,30,31).
What are the key properties of tert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(11-methyl-10-oxo-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-4-yl)amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 155818220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).