N-(4-tert-butylphenyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylpyrimidin-2-yl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide

C62H81N9O6 — CID 159350201

About N-(4-tert-butylphenyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylpyrimidin-2-yl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide

N-(4-tert-butylphenyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylpyrimidin-2-yl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide (PubChem CID 159350201) has the molecular formula C62H81N9O6 and a molecular weight of 1048.39 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylpyrimidin-2-yl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylpyrimidin-2-yl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide
• PubChem CID: 159350201
• Molecular Formula: C62H81N9O6
• Molecular Weight: 1048.39 g/mol
• Exact Mass: 1047.63
• IUPAC Name: N-(4-tert-butylphenyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylpyrimidin-2-yl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide
• SMILES: COc1cc2c(cc1C(=O)Nc1cc(C(C)(C)C)[nH]n1)CCCCC2.COc1nc2c(cc1C(=O)Nc1ccc(C(C)(C)C)cc1)CCCCC2.COc1nc2c(cc1C(=O)Nc1ncc(C(C)(C)C)cn1)CCCCC2
• InChI: InChI=1S/C22H28N2O2.C20H26N4O2.C20H27N3O2/c1-22(2,3)16-10-12-17(13-11-16)23-20(25)18-14-15-8-6-5-7-9-19(15)24-21(18)26-4;1-20(2,3)14-11-21-19(22-12-14)24-17(25)15-10-13-8-6-5-7-9-16(13)23-18(15)26-4;1-20(2,3)17-12-18(23-22-17)21-19(24)15-10-13-8-6-5-7-9-14(13)11-16(15)25-4/h10-14H,5-9H2,1-4H3,(H,23,25);10-12H,5-9H2,1-4H3,(H,21,22,24,25);10-12H,5-9H2,1-4H3,(H2,21,22,23,24)
• InChIKey: LHFNCULHXLKZSC-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 195.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.39
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylpyrimidin-2-yl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylpyrimidin-2-yl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide (CID 159350201) is N-(4-tert-butylphenyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylpyrimidin-2-yl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylpyrimidin-2-yl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylpyrimidin-2-yl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide is COc1cc2c(cc1C(=O)Nc1cc(C(C)(C)C)[nH]n1)CCCCC2.COc1nc2c(cc1C(=O)Nc1ccc(C(C)(C)C)cc1)CCCCC2.COc1nc2c(cc1C(=O)Nc1ncc(C(C)(C)C)cn1)CCCCC2.

What is the InChIKey of N-(4-tert-butylphenyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylpyrimidin-2-yl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?

The InChIKey is LHFNCULHXLKZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.C20H26N4O2.C20H27N3O2/c1-22(2,3)16-10-12-17(13-11-16)23-20(25)18-14-15-8-6-5-7-9-19(15)24-21(18)26-4;1-20(2,3)14-11-21-19(22-12-14)24-17(25)15-10-13-8-6-5-7-9-16(13)23-18(15)26-4;1-20(2,3)17-12-18(23-22-17)21-19(24)15-10-13-8-6-5-7-9-14(13)11-16(15)25-4/h10-14H,5-9H2,1-4H3,(H,23,25);10-12H,5-9H2,1-4H3,(H,21,22,24,25);10-12H,5-9H2,1-4H3,(H2,21,22,23,24).

What are the key properties of N-(4-tert-butylphenyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylpyrimidin-2-yl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?

N-(4-tert-butylphenyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylpyrimidin-2-yl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide has a molecular weight of 1048.39 g/mol, XLogP of 12.84, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylpyrimidin-2-yl)-2-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide is sourced from PubChem (CID 159350201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).