tert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate

C19H25N5O3 — CID 138391933

IUPACtert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate
SMILESCn1c2c[nH]cc2c(=O)n2nc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C19H25N5O3/c1-19(2,3)27-18(26)23-7-5-12(6-8-23)14-9-16-22(4)15-11-20-10-13(15)17(25)24(16)21-14/h9-12,20H,5-8H2,1-4H3
InChIKeyNRQJNLXXSQTGGE-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.63
Rot. Bonds1

About tert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate

tert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate (PubChem CID 138391933) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is tert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate
PubChem CID138391933
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Nametert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate
SMILESCn1c2c[nH]cc2c(=O)n2nc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C19H25N5O3/c1-19(2,3)27-18(26)23-7-5-12(6-8-23)14-9-16-22(4)15-11-20-10-13(15)17(25)24(16)21-14/h9-12,20H,5-8H2,1-4H3
InChIKeyNRQJNLXXSQTGGE-UHFFFAOYSA-N
XLogP2.63
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate (CID 138391933) is tert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate is Cn1c2c[nH]cc2c(=O)n2nc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of tert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate?
The InChIKey is NRQJNLXXSQTGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-19(2,3)27-18(26)23-7-5-12(6-8-23)14-9-16-22(4)15-11-20-10-13(15)17(25)24(16)21-14/h9-12,20H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate?
tert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(8-methyl-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,9,11-tetraen-11-yl)piperidine-1-carboxylate is sourced from PubChem (CID 138391933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).