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

C36H47N7O — CID 53320191

IUPACN,N-bis[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]acetamide
SMILESCC(=O)N(CCC/N=c1\c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIInChI=1S/C36H47N7O/c1-28(44)41(24-14-22-37-35-29-16-8-10-18-31(29)39-33-20-6-2-4-12-26-42(33)35)25-15-23-38-36-30-17-9-11-19-32(30)40-34-21-7-3-5-13-27-43(34)36/h8-11,16-19H,2-7,12-15,20-27H2,1H3/b37-35+,38-36+
InChIKeyWEFYPIAKSZIRBW-ATXIYDNESA-N
MW593.82 g/mol
LogP5.75
Rot. Bonds8

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

N,N-bis[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]acetamide (PubChem CID 53320191) has the molecular formula C36H47N7O and a molecular weight of 593.82 g/mol. Its IUPAC name is N,N-bis[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]acetamide.

Molecular Properties

Compound NameN,N-bis[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]acetamide
PubChem CID53320191
Molecular FormulaC36H47N7O
Molecular Weight593.82 g/mol
Exact Mass593.38
IUPAC NameN,N-bis[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]acetamide
SMILESCC(=O)N(CCC/N=c1\c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIInChI=1S/C36H47N7O/c1-28(44)41(24-14-22-37-35-29-16-8-10-18-31(29)39-33-20-6-2-4-12-26-42(33)35)25-15-23-38-36-30-17-9-11-19-32(30)40-34-21-7-3-5-13-27-43(34)36/h8-11,16-19H,2-7,12-15,20-27H2,1H3/b37-35+,38-36+
InChIKeyWEFYPIAKSZIRBW-ATXIYDNESA-N
XLogP5.75
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.82
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]acetamide?
The IUPAC name of N,N-bis[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]acetamide (CID 53320191) is N,N-bis[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]acetamide.
What is the SMILES notation for N,N-bis[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]acetamide?
The canonical SMILES for N,N-bis[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]acetamide is CC(=O)N(CCC/N=c1\c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2.
What is the InChIKey of N,N-bis[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]acetamide?
The InChIKey is WEFYPIAKSZIRBW-ATXIYDNESA-N. The full InChI is InChI=1S/C36H47N7O/c1-28(44)41(24-14-22-37-35-29-16-8-10-18-31(29)39-33-20-6-2-4-12-26-42(33)35)25-15-23-38-36-30-17-9-11-19-32(30)40-34-21-7-3-5-13-27-43(34)36/h8-11,16-19H,2-7,12-15,20-27H2,1H3/b37-35+,38-36+.
What are the key properties of N,N-bis[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]acetamide?
N,N-bis[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]acetamide has a molecular weight of 593.82 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]acetamide is sourced from PubChem (CID 53320191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).