6-(benzylamino)-4-[3-chloro-4-(cyclohepta-1,2,3-trien-1-ylmethoxy)anilino]-7-ethoxy-1,2,3,4-tetrahydroquinoline-3-carbonitrile

C33H33ClN4O2 — CID 145220571

About 6-(benzylamino)-4-[3-chloro-4-(cyclohepta-1,2,3-trien-1-ylmethoxy)anilino]-7-ethoxy-1,2,3,4-tetrahydroquinoline-3-carbonitrile

6-(benzylamino)-4-[3-chloro-4-(cyclohepta-1,2,3-trien-1-ylmethoxy)anilino]-7-ethoxy-1,2,3,4-tetrahydroquinoline-3-carbonitrile (PubChem CID 145220571) has the molecular formula C33H33ClN4O2 and a molecular weight of 553.11 g/mol. Its IUPAC name is 6-(benzylamino)-4-[3-chloro-4-(cyclohepta-1,2,3-trien-1-ylmethoxy)anilino]-7-ethoxy-1,2,3,4-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(benzylamino)-4-[3-chloro-4-(cyclohepta-1,2,3-trien-1-ylmethoxy)anilino]-7-ethoxy-1,2,3,4-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 145220571
• Molecular Formula: C33H33ClN4O2
• Molecular Weight: 553.11 g/mol
• Exact Mass: 552.23
• IUPAC Name: 6-(benzylamino)-4-[3-chloro-4-(cyclohepta-1,2,3-trien-1-ylmethoxy)anilino]-7-ethoxy-1,2,3,4-tetrahydroquinoline-3-carbonitrile
• SMILES: CCOc1cc2c(cc1NCc1ccccc1)C(Nc1ccc(OCC3=C=C=CCCC3)c(Cl)c1)C(C#N)CN2
• InChI: InChI=1S/C33H33ClN4O2/c1-2-39-32-18-29-27(17-30(32)36-20-23-10-8-5-9-11-23)33(25(19-35)21-37-29)38-26-14-15-31(28(34)16-26)40-22-24-12-6-3-4-7-13-24/h3,5,8-11,14-18,25,33,36-38H,2,4,7,13,20-22H2,1H3
• InChIKey: KVPGUDCXRLYWOG-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 78.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.11
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-4-[3-chloro-4-(cyclohepta-1,2,3-trien-1-ylmethoxy)anilino]-7-ethoxy-1,2,3,4-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 6-(benzylamino)-4-[3-chloro-4-(cyclohepta-1,2,3-trien-1-ylmethoxy)anilino]-7-ethoxy-1,2,3,4-tetrahydroquinoline-3-carbonitrile (CID 145220571) is 6-(benzylamino)-4-[3-chloro-4-(cyclohepta-1,2,3-trien-1-ylmethoxy)anilino]-7-ethoxy-1,2,3,4-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 6-(benzylamino)-4-[3-chloro-4-(cyclohepta-1,2,3-trien-1-ylmethoxy)anilino]-7-ethoxy-1,2,3,4-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 6-(benzylamino)-4-[3-chloro-4-(cyclohepta-1,2,3-trien-1-ylmethoxy)anilino]-7-ethoxy-1,2,3,4-tetrahydroquinoline-3-carbonitrile is CCOc1cc2c(cc1NCc1ccccc1)C(Nc1ccc(OCC3=C=C=CCCC3)c(Cl)c1)C(C#N)CN2.

What is the InChIKey of 6-(benzylamino)-4-[3-chloro-4-(cyclohepta-1,2,3-trien-1-ylmethoxy)anilino]-7-ethoxy-1,2,3,4-tetrahydroquinoline-3-carbonitrile?

The InChIKey is KVPGUDCXRLYWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O2/c1-2-39-32-18-29-27(17-30(32)36-20-23-10-8-5-9-11-23)33(25(19-35)21-37-29)38-26-14-15-31(28(34)16-26)40-22-24-12-6-3-4-7-13-24/h3,5,8-11,14-18,25,33,36-38H,2,4,7,13,20-22H2,1H3.

What are the key properties of 6-(benzylamino)-4-[3-chloro-4-(cyclohepta-1,2,3-trien-1-ylmethoxy)anilino]-7-ethoxy-1,2,3,4-tetrahydroquinoline-3-carbonitrile?

6-(benzylamino)-4-[3-chloro-4-(cyclohepta-1,2,3-trien-1-ylmethoxy)anilino]-7-ethoxy-1,2,3,4-tetrahydroquinoline-3-carbonitrile has a molecular weight of 553.11 g/mol, XLogP of 7.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(benzylamino)-4-[3-chloro-4-(cyclohepta-1,2,3-trien-1-ylmethoxy)anilino]-7-ethoxy-1,2,3,4-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 145220571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).