tert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C24H29N3O3 — CID 169175921

IUPACtert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1ccc(NC(=O)C2C3CCC2N(C(=O)OC(C)(C)C)C3)cc1-c1ccccn1
InChIInChI=1S/C24H29N3O3/c1-15-8-10-17(13-18(15)19-7-5-6-12-25-19)26-22(28)21-16-9-11-20(21)27(14-16)23(29)30-24(2,3)4/h5-8,10,12-13,16,20-21H,9,11,14H2,1-4H3,(H,26,28)
InChIKeyJEIWNAPVXGBIFM-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.64
Rot. Bonds3

About tert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 169175921) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID169175921
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Nametert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1ccc(NC(=O)C2C3CCC2N(C(=O)OC(C)(C)C)C3)cc1-c1ccccn1
InChIInChI=1S/C24H29N3O3/c1-15-8-10-17(13-18(15)19-7-5-6-12-25-19)26-22(28)21-16-9-11-20(21)27(14-16)23(29)30-24(2,3)4/h5-8,10,12-13,16,20-21H,9,11,14H2,1-4H3,(H,26,28)
InChIKeyJEIWNAPVXGBIFM-UHFFFAOYSA-N
XLogP4.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(1S)-N-(4-methyl-3-pyridin-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 176763932
N-(4-methyl-3-pyridin-2-ylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 169175846
6-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169177069
N-(4-methyl-3-pyridin-2-ylphenyl)spiro[2.3]hexane-5-carboxamide
CID 169176404
2-cyclobutyl-N-(4-methyl-3-pyridin-2-ylphenyl)acetamide
CID 169175816
(1R,6S,7S)-7-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide
CID 169175983
N-(4-methyl-3-pyridin-2-ylphenyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-9-carboxamide;molecular hydrogen
CID 169176045
tert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 10913353
2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate
CID 101100230
(3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide
CID 169177101
tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169177049
(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(4-methyl-3-pyridin-2-ylphenyl)pyrrolidine-1-carboxamide
CID 169175961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 169175921) is tert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is Cc1ccc(NC(=O)C2C3CCC2N(C(=O)OC(C)(C)C)C3)cc1-c1ccccn1.
What is the InChIKey of tert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JEIWNAPVXGBIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-15-8-10-17(13-18(15)19-7-5-6-12-25-19)26-22(28)21-16-9-11-20(21)27(14-16)23(29)30-24(2,3)4/h5-8,10,12-13,16,20-21H,9,11,14H2,1-4H3,(H,26,28).
What are the key properties of tert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 169175921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).