tert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate

C25H31N3O2 — CID 123751803

IUPACtert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate
SMILESCc1cc(-c2c(C#N)c(C(C)(C)C(=O)OC(C)(C)C)nc3c2CCCCC3)ccn1
InChIInChI=1S/C25H31N3O2/c1-16-14-17(12-13-27-16)21-18-10-8-7-9-11-20(18)28-22(19(21)15-26)25(5,6)23(29)30-24(2,3)4/h12-14H,7-11H2,1-6H3
InChIKeyHFVXLZSFUYSWAE-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.21
Rot. Bonds3

About tert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate

tert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate (PubChem CID 123751803) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate
PubChem CID123751803
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Nametert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate
SMILESCc1cc(-c2c(C#N)c(C(C)(C)C(=O)OC(C)(C)C)nc3c2CCCCC3)ccn1
InChIInChI=1S/C25H31N3O2/c1-16-14-17(12-13-27-16)21-18-10-8-7-9-11-20(18)28-22(19(21)15-26)25(5,6)23(29)30-24(2,3)4/h12-14H,7-11H2,1-6H3
InChIKeyHFVXLZSFUYSWAE-UHFFFAOYSA-N
XLogP5.21
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate (CID 123751803) is tert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate is Cc1cc(-c2c(C#N)c(C(C)(C)C(=O)OC(C)(C)C)nc3c2CCCCC3)ccn1.
What is the InChIKey of tert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate?
The InChIKey is HFVXLZSFUYSWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-16-14-17(12-13-27-16)21-18-10-8-7-9-11-20(18)28-22(19(21)15-26)25(5,6)23(29)30-24(2,3)4/h12-14H,7-11H2,1-6H3.
What are the key properties of tert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate?
tert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate has a molecular weight of 405.54 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 123751803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).