6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide

C22H29Cl2N3O2 — CID 142877799

About 6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide

6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide (PubChem CID 142877799) has the molecular formula C22H29Cl2N3O2 and a molecular weight of 438.40 g/mol. Its IUPAC name is 6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
• PubChem CID: 142877799
• Molecular Formula: C22H29Cl2N3O2
• Molecular Weight: 438.40 g/mol
• Exact Mass: 437.16
• IUPAC Name: 6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
• SMILES: CC(C)c1cc(NC2=CC(Cl)CCC=C2Cl)ncc1C(=O)NCC1CCOCC1
• InChI: InChI=1S/C22H29Cl2N3O2/c1-14(2)17-11-21(27-20-10-16(23)4-3-5-19(20)24)25-13-18(17)22(28)26-12-15-6-8-29-9-7-15/h5,10-11,13-16H,3-4,6-9,12H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: FZYDWBCKTUGHLU-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.40
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?

The IUPAC name of 6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide (CID 142877799) is 6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide.

What is the SMILES notation for 6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?

The canonical SMILES for 6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide is CC(C)c1cc(NC2=CC(Cl)CCC=C2Cl)ncc1C(=O)NCC1CCOCC1.

What is the InChIKey of 6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?

The InChIKey is FZYDWBCKTUGHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N3O2/c1-14(2)17-11-21(27-20-10-16(23)4-3-5-19(20)24)25-13-18(17)22(28)26-12-15-6-8-29-9-7-15/h5,10-11,13-16H,3-4,6-9,12H2,1-2H3,(H,25,27)(H,26,28).

What are the key properties of 6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?

6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide has a molecular weight of 438.40 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 142877799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).