3-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C34H41N7O2 — CID 23585179

About 3-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 23585179) has the molecular formula C34H41N7O2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 3-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 23585179
• Molecular Formula: C34H41N7O2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.33
• IUPAC Name: 3-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: NC(=O)C1C2C=CC(C2)C1Nc1nc2c(c(Nc3ccc(OCCN4CCCC4)cc3)n1)CN(Cc1ccccc1)CC2
• InChI: InChI=1S/C34H41N7O2/c35-32(42)30-24-8-9-25(20-24)31(30)38-34-37-29-14-17-41(21-23-6-2-1-3-7-23)22-28(29)33(39-34)36-26-10-12-27(13-11-26)43-19-18-40-15-4-5-16-40/h1-3,6-13,24-25,30-31H,4-5,14-22H2,(H2,35,42)(H2,36,37,38,39)
• InChIKey: HXCZUQQBLXJIDF-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 108.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 23585179) is 3-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 3-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1C2C=CC(C2)C1Nc1nc2c(c(Nc3ccc(OCCN4CCCC4)cc3)n1)CN(Cc1ccccc1)CC2.

What is the InChIKey of 3-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is HXCZUQQBLXJIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O2/c35-32(42)30-24-8-9-25(20-24)31(30)38-34-37-29-14-17-41(21-23-6-2-1-3-7-23)22-28(29)33(39-34)36-26-10-12-27(13-11-26)43-19-18-40-15-4-5-16-40/h1-3,6-13,24-25,30-31H,4-5,14-22H2,(H2,35,42)(H2,36,37,38,39).

What are the key properties of 3-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

3-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 579.75 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-benzyl-4-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 23585179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).