3-[[7-(8-chloronaphthalen-1-yl)-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]oxy]-N,N-dimethylpropanamide

C33H42ClN7O3 — CID 162382879

About 3-[[7-(8-chloronaphthalen-1-yl)-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]oxy]-N,N-dimethylpropanamide

3-[[7-(8-chloronaphthalen-1-yl)-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]oxy]-N,N-dimethylpropanamide (PubChem CID 162382879) has the molecular formula C33H42ClN7O3 and a molecular weight of 620.20 g/mol. Its IUPAC name is 3-[[7-(8-chloronaphthalen-1-yl)-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]oxy]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[[7-(8-chloronaphthalen-1-yl)-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]oxy]-N,N-dimethylpropanamide
• PubChem CID: 162382879
• Molecular Formula: C33H42ClN7O3
• Molecular Weight: 620.20 g/mol
• Exact Mass: 619.30
• IUPAC Name: 3-[[7-(8-chloronaphthalen-1-yl)-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]oxy]-N,N-dimethylpropanamide
• SMILES: CN(C)C/C=C/C(=O)N1CCN(c2nc(OCCC(=O)N(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)CC3)CC1
• InChI: InChI=1S/C33H42ClN7O3/c1-37(2)16-7-12-30(43)40-19-21-41(22-20-40)32-25-13-17-39(28-11-6-9-24-8-5-10-26(34)31(24)28)18-14-27(25)35-33(36-32)44-23-15-29(42)38(3)4/h5-12H,13-23H2,1-4H3/b12-7+
• InChIKey: VKPSBUXFSIJZBE-KPKJPENVSA-N
• XLogP: 3.51
• TPSA: 85.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.20
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(8-chloronaphthalen-1-yl)-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]oxy]-N,N-dimethylpropanamide?

The IUPAC name of 3-[[7-(8-chloronaphthalen-1-yl)-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]oxy]-N,N-dimethylpropanamide (CID 162382879) is 3-[[7-(8-chloronaphthalen-1-yl)-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]oxy]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[[7-(8-chloronaphthalen-1-yl)-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]oxy]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[[7-(8-chloronaphthalen-1-yl)-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]oxy]-N,N-dimethylpropanamide is CN(C)C/C=C/C(=O)N1CCN(c2nc(OCCC(=O)N(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)CC3)CC1.

What is the InChIKey of 3-[[7-(8-chloronaphthalen-1-yl)-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]oxy]-N,N-dimethylpropanamide?

The InChIKey is VKPSBUXFSIJZBE-KPKJPENVSA-N. The full InChI is InChI=1S/C33H42ClN7O3/c1-37(2)16-7-12-30(43)40-19-21-41(22-20-40)32-25-13-17-39(28-11-6-9-24-8-5-10-26(34)31(24)28)18-14-27(25)35-33(36-32)44-23-15-29(42)38(3)4/h5-12H,13-23H2,1-4H3/b12-7+.

What are the key properties of 3-[[7-(8-chloronaphthalen-1-yl)-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]oxy]-N,N-dimethylpropanamide?

3-[[7-(8-chloronaphthalen-1-yl)-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]oxy]-N,N-dimethylpropanamide has a molecular weight of 620.20 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(8-chloronaphthalen-1-yl)-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]oxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 162382879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).