N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide

C40H55N7O — CID 53322842

IUPACN-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIInChI=1S/C40H55N7O/c1-40(2,3)39(48)45(28-18-26-42-38-32-20-11-13-22-34(32)44-36-24-9-5-7-16-30-47(36)38)27-17-14-25-41-37-31-19-10-12-21-33(31)43-35-23-8-4-6-15-29-46(35)37/h10-13,19-22H,4-9,14-18,23-30H2,1-3H3/b41-37+,42-38+
InChIKeyGAVOICPUHQICOB-WWUXXHOVSA-N
MW649.93 g/mol
LogP7.17
Rot. Bonds9

About N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide

N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide (PubChem CID 53322842) has the molecular formula C40H55N7O and a molecular weight of 649.93 g/mol. Its IUPAC name is N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide
PubChem CID53322842
Molecular FormulaC40H55N7O
Molecular Weight649.93 g/mol
Exact Mass649.45
IUPAC NameN-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIInChI=1S/C40H55N7O/c1-40(2,3)39(48)45(28-18-26-42-38-32-20-11-13-22-34(32)44-36-24-9-5-7-16-30-47(36)38)27-17-14-25-41-37-31-19-10-12-21-33(31)43-35-23-8-4-6-15-29-46(35)37/h10-13,19-22H,4-9,14-18,23-30H2,1-3H3/b41-37+,42-38+
InChIKeyGAVOICPUHQICOB-WWUXXHOVSA-N
XLogP7.17
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.93
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide (CID 53322842) is N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2.
What is the InChIKey of N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide?
The InChIKey is GAVOICPUHQICOB-WWUXXHOVSA-N. The full InChI is InChI=1S/C40H55N7O/c1-40(2,3)39(48)45(28-18-26-42-38-32-20-11-13-22-34(32)44-36-24-9-5-7-16-30-47(36)38)27-17-14-25-41-37-31-19-10-12-21-33(31)43-35-23-8-4-6-15-29-46(35)37/h10-13,19-22H,4-9,14-18,23-30H2,1-3H3/b41-37+,42-38+.
What are the key properties of N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide?
N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide has a molecular weight of 649.93 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 53322842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).