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]acetamide

C37H49N7O — CID 53320192

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]acetamide
SMILESCC(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIInChI=1S/C37H49N7O/c1-29(45)42(26-16-24-39-37-31-18-9-11-20-33(31)41-35-22-7-3-5-14-28-44(35)37)25-15-12-23-38-36-30-17-8-10-19-32(30)40-34-21-6-2-4-13-27-43(34)36/h8-11,17-20H,2-7,12-16,21-28H2,1H3/b38-36+,39-37+
InChIKeyYWFNTFJWXQPVLQ-NFSGFYSESA-N
MW607.85 g/mol
LogP6.14
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]acetamide

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]acetamide (PubChem CID 53320192) has the molecular formula C37H49N7O and a molecular weight of 607.85 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]acetamide.

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]acetamide
PubChem CID53320192
Molecular FormulaC37H49N7O
Molecular Weight607.85 g/mol
Exact Mass607.40
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]acetamide
SMILESCC(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIInChI=1S/C37H49N7O/c1-29(45)42(26-16-24-39-37-31-18-9-11-20-33(31)41-35-22-7-3-5-14-28-44(35)37)25-15-12-23-38-36-30-17-8-10-19-32(30)40-34-21-6-2-4-13-27-43(34)36/h8-11,17-20H,2-7,12-16,21-28H2,1H3/b38-36+,39-37+
InChIKeyYWFNTFJWXQPVLQ-NFSGFYSESA-N
XLogP6.14
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.85
LogP ≤ 56.14
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]acetamide 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]acetamide?
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]acetamide (CID 53320192) 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]acetamide.
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]acetamide?
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]acetamide is CC(=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]acetamide?
The InChIKey is YWFNTFJWXQPVLQ-NFSGFYSESA-N. The full InChI is InChI=1S/C37H49N7O/c1-29(45)42(26-16-24-39-37-31-18-9-11-20-33(31)41-35-22-7-3-5-14-28-44(35)37)25-15-12-23-38-36-30-17-8-10-19-32(30)40-34-21-6-2-4-13-27-43(34)36/h8-11,17-20H,2-7,12-16,21-28H2,1H3/b38-36+,39-37+.
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]acetamide?
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]acetamide has a molecular weight of 607.85 g/mol, XLogP of 6.14, 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]acetamide is sourced from PubChem (CID 53320192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).