2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

C48H69N11O2 — CID 176982559

About 2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (PubChem CID 176982559) has the molecular formula C48H69N11O2 and a molecular weight of 832.15 g/mol. Its IUPAC name is 2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
• PubChem CID: 176982559
• Molecular Formula: C48H69N11O2
• Molecular Weight: 832.15 g/mol
• Exact Mass: 831.56
• IUPAC Name: 2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
• SMILES: [H]/N=C(/C1=C(NC2CCN(C3CCC4(CC3)CN(c3ncc(C(=O)NC5C(C)(C)CC5(C)C)cn3)C4)CC2)CCN(C(C)=O)C1)N1CCCc2cc(C(=C/N)/C=N/C)c(C)cc21
• InChI: InChI=1S/C48H69N11O2/c1-31-21-41-33(22-38(31)34(23-49)24-51-7)9-8-17-59(41)42(50)39-27-57(32(2)60)20-14-40(39)54-36-12-18-56(19-13-36)37-10-15-48(16-11-37)29-58(30-48)45-52-25-35(26-53-45)43(61)55-44-46(3,4)28-47(44,5)6/h21-26,36-37,44,50,54H,8-20,27-30,49H2,1-7H3,(H,55,61)/b34-23+,50-42-,51-24+
• InChIKey: LKSNDGXTRFQSER-KDTGPOKUSA-N
• XLogP: 6.08
• TPSA: 159.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.15
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

The IUPAC name of 2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (CID 176982559) is 2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is [H]/N=C(/C1=C(NC2CCN(C3CCC4(CC3)CN(c3ncc(C(=O)NC5C(C)(C)CC5(C)C)cn3)C4)CC2)CCN(C(C)=O)C1)N1CCCc2cc(C(=C/N)/C=N/C)c(C)cc21.

What is the InChIKey of 2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

The InChIKey is LKSNDGXTRFQSER-KDTGPOKUSA-N. The full InChI is InChI=1S/C48H69N11O2/c1-31-21-41-33(22-38(31)34(23-49)24-51-7)9-8-17-59(41)42(50)39-27-57(32(2)60)20-14-40(39)54-36-12-18-56(19-13-36)37-10-15-48(16-11-37)29-58(30-48)45-52-25-35(26-53-45)43(61)55-44-46(3,4)28-47(44,5)6/h21-26,36-37,44,50,54H,8-20,27-30,49H2,1-7H3,(H,55,61)/b34-23+,50-42-,51-24+.

What are the key properties of 2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide has a molecular weight of 832.15 g/mol, XLogP of 6.08, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-[[1-acetyl-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 176982559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).