N-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide

C21H27N3O2 — CID 142616729

IUPACN-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide
SMILESCOc1nc2c(cc1C(=O)Nc1ccc(C(C)(C)C)cn1)CCCCC2
InChIInChI=1S/C21H27N3O2/c1-21(2,3)15-10-11-18(22-13-15)24-19(25)16-12-14-8-6-5-7-9-17(14)23-20(16)26-4/h10-13H,5-9H2,1-4H3,(H,22,24,25)
InChIKeyFTNNUKHRUODHFJ-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.30
Rot. Bonds3

About N-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide

N-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide (PubChem CID 142616729) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide
PubChem CID142616729
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide
SMILESCOc1nc2c(cc1C(=O)Nc1ccc(C(C)(C)C)cn1)CCCCC2
InChIInChI=1S/C21H27N3O2/c1-21(2,3)15-10-11-18(22-13-15)24-19(25)16-12-14-8-6-5-7-9-17(14)23-20(16)26-4/h10-13H,5-9H2,1-4H3,(H,22,24,25)
InChIKeyFTNNUKHRUODHFJ-UHFFFAOYSA-N
XLogP4.30
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide (CID 142616729) is N-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide is COc1nc2c(cc1C(=O)Nc1ccc(C(C)(C)C)cn1)CCCCC2.
What is the InChIKey of N-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?
The InChIKey is FTNNUKHRUODHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-21(2,3)15-10-11-18(22-13-15)24-19(25)16-12-14-8-6-5-7-9-17(14)23-20(16)26-4/h10-13H,5-9H2,1-4H3,(H,22,24,25).
What are the key properties of N-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?
N-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-pyridinyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide is sourced from PubChem (CID 142616729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).