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]propanamide

C38H51N7O — CID 53320193

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]propanamide
SMILESCCC(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIInChI=1S/C38H51N7O/c1-2-36(46)43(27-17-25-40-38-31-19-10-12-21-33(31)42-35-23-8-4-6-15-29-45(35)38)26-16-13-24-39-37-30-18-9-11-20-32(30)41-34-22-7-3-5-14-28-44(34)37/h9-12,18-21H,2-8,13-17,22-29H2,1H3/b39-37+,40-38+
InChIKeyRJYWGOOFOASGOC-HVMBLDELSA-N
MW621.87 g/mol
LogP6.53
Rot. Bonds10

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]propanamide

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]propanamide (PubChem CID 53320193) has the molecular formula C38H51N7O and a molecular weight of 621.87 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]propanamide.

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]propanamide
PubChem CID53320193
Molecular FormulaC38H51N7O
Molecular Weight621.87 g/mol
Exact Mass621.42
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]propanamide
SMILESCCC(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIInChI=1S/C38H51N7O/c1-2-36(46)43(27-17-25-40-38-31-19-10-12-21-33(31)42-35-23-8-4-6-15-29-45(35)38)26-16-13-24-39-37-30-18-9-11-20-32(30)41-34-22-7-3-5-14-28-44(34)37/h9-12,18-21H,2-8,13-17,22-29H2,1H3/b39-37+,40-38+
InChIKeyRJYWGOOFOASGOC-HVMBLDELSA-N
XLogP6.53
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.87
LogP ≤ 56.53
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]propanamide 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]propanamide?
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]propanamide (CID 53320193) 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]propanamide.
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]propanamide?
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]propanamide is CCC(=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]propanamide?
The InChIKey is RJYWGOOFOASGOC-HVMBLDELSA-N. The full InChI is InChI=1S/C38H51N7O/c1-2-36(46)43(27-17-25-40-38-31-19-10-12-21-33(31)42-35-23-8-4-6-15-29-45(35)38)26-16-13-24-39-37-30-18-9-11-20-32(30)41-34-22-7-3-5-14-28-44(34)37/h9-12,18-21H,2-8,13-17,22-29H2,1H3/b39-37+,40-38+.
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]propanamide?
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]propanamide has a molecular weight of 621.87 g/mol, XLogP of 6.53, 10 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]propanamide is sourced from PubChem (CID 53320193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).