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]pentanamide

C40H55N7O — CID 53318878

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]pentanamide
SMILESCCCCC(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIInChI=1S/C40H55N7O/c1-2-3-25-38(48)45(29-18-27-42-40-33-20-11-13-22-35(33)44-37-24-9-5-7-16-31-47(37)40)28-17-14-26-41-39-32-19-10-12-21-34(32)43-36-23-8-4-6-15-30-46(36)39/h10-13,19-22H,2-9,14-18,23-31H2,1H3/b41-39+,42-40+
InChIKeyQDLADSKESQSXNF-LMXNTIJMSA-N
MW649.93 g/mol
LogP7.31
Rot. Bonds12

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]pentanamide

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]pentanamide (PubChem CID 53318878) 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]pentanamide.

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]pentanamide
PubChem CID53318878
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]pentanamide
SMILESCCCCC(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIInChI=1S/C40H55N7O/c1-2-3-25-38(48)45(29-18-27-42-40-33-20-11-13-22-35(33)44-37-24-9-5-7-16-31-47(37)40)28-17-14-26-41-39-32-19-10-12-21-34(32)43-36-23-8-4-6-15-30-46(36)39/h10-13,19-22H,2-9,14-18,23-31H2,1H3/b41-39+,42-40+
InChIKeyQDLADSKESQSXNF-LMXNTIJMSA-N
XLogP7.31
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.93
LogP ≤ 57.31
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]pentanamide 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]pentanamide?
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]pentanamide (CID 53318878) 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]pentanamide.
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]pentanamide?
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]pentanamide is CCCCC(=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]pentanamide?
The InChIKey is QDLADSKESQSXNF-LMXNTIJMSA-N. The full InChI is InChI=1S/C40H55N7O/c1-2-3-25-38(48)45(29-18-27-42-40-33-20-11-13-22-35(33)44-37-24-9-5-7-16-31-47(37)40)28-17-14-26-41-39-32-19-10-12-21-34(32)43-36-23-8-4-6-15-30-46(36)39/h10-13,19-22H,2-9,14-18,23-31H2,1H3/b41-39+,42-40+.
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]pentanamide?
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]pentanamide has a molecular weight of 649.93 g/mol, XLogP of 7.31, 12 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]pentanamide is sourced from PubChem (CID 53318878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).