3-[(3,5-dimethoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

C33H33N5O5 — CID 98144453

About 3-[(3,5-dimethoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

3-[(3,5-dimethoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (PubChem CID 98144453) has the molecular formula C33H33N5O5 and a molecular weight of 579.66 g/mol. Its IUPAC name is 3-[(3,5-dimethoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(3,5-dimethoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• PubChem CID: 98144453
• Molecular Formula: C33H33N5O5
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.25
• IUPAC Name: 3-[(3,5-dimethoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• SMILES: COc1cc(OC)cc(C(=O)Nc2cc(C(=O)Nc3cccc(C)n3)ccc2N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1
• InChI: InChI=1S/C33H33N5O5/c1-20-6-4-8-30(34-20)36-32(40)22-10-11-29(27(15-22)35-33(41)23-13-25(42-2)16-26(14-23)43-3)37-17-21-12-24(19-37)28-7-5-9-31(39)38(28)18-21/h4-11,13-16,21,24H,12,17-19H2,1-3H3,(H,35,41)(H,34,36,40)/t21-,24-/m0/s1
• InChIKey: JATNLSYQFMGQOH-URXFXBBRSA-N
• XLogP: 4.70
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The IUPAC name of 3-[(3,5-dimethoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (CID 98144453) is 3-[(3,5-dimethoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

What is the SMILES notation for 3-[(3,5-dimethoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The canonical SMILES for 3-[(3,5-dimethoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is COc1cc(OC)cc(C(=O)Nc2cc(C(=O)Nc3cccc(C)n3)ccc2N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of 3-[(3,5-dimethoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The InChIKey is JATNLSYQFMGQOH-URXFXBBRSA-N. The full InChI is InChI=1S/C33H33N5O5/c1-20-6-4-8-30(34-20)36-32(40)22-10-11-29(27(15-22)35-33(41)23-13-25(42-2)16-26(14-23)43-3)37-17-21-12-24(19-37)28-7-5-9-31(39)38(28)18-21/h4-11,13-16,21,24H,12,17-19H2,1-3H3,(H,35,41)(H,34,36,40)/t21-,24-/m0/s1.

What are the key properties of 3-[(3,5-dimethoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

3-[(3,5-dimethoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide has a molecular weight of 579.66 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dimethoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is sourced from PubChem (CID 98144453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).