tert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C19H21N5O2 — CID 136631475

IUPACtert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2cc[nH]c3nnc4nccc4c23)C1
InChIInChI=1S/C19H21N5O2/c1-19(2,3)26-18(25)24-10-4-5-12(11-24)13-6-8-21-17-15(13)14-7-9-20-16(14)22-23-17/h5-9H,4,10-11H2,1-3H3,(H,21,23)
InChIKeyVKNCDZUZHCGDKU-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.53
Rot. Bonds1

About tert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 136631475) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is tert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID136631475
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Nametert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2cc[nH]c3nnc4nccc4c23)C1
InChIInChI=1S/C19H21N5O2/c1-19(2,3)26-18(25)24-10-4-5-12(11-24)13-6-8-21-17-15(13)14-7-9-20-16(14)22-23-17/h5-9H,4,10-11H2,1-3H3,(H,21,23)
InChIKeyVKNCDZUZHCGDKU-UHFFFAOYSA-N
XLogP3.53
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 5-(1-methyl-2-oxo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166162669
tert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176569460
tert-butyl 5-(3-amino-2,6-dimethyl-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146284987
ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598883
tert-butyl 5-(5-hydroxy-7-oxo-8H-1,8-naphthyridin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-hydroxy-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate
CID 170437281
tert-butyl 5-(5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 178084020
tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162618656
tert-butyl 5-(5-amino-4-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175925140
tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 136631475) is tert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2cc[nH]c3nnc4nccc4c23)C1.
What is the InChIKey of tert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VKNCDZUZHCGDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-19(2,3)26-18(25)24-10-4-5-12(11-24)13-6-8-21-17-15(13)14-7-9-20-16(14)22-23-17/h5-9H,4,10-11H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 136631475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).