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-methylprop-2-enamide

C39H51N7O — CID 53318877

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-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIInChI=1S/C39H51N7O/c1-30(2)39(47)44(27-17-25-41-38-32-19-10-12-21-34(32)43-36-23-8-4-6-15-29-46(36)38)26-16-13-24-40-37-31-18-9-11-20-33(31)42-35-22-7-3-5-14-28-45(35)37/h9-12,18-21H,1,3-8,13-17,22-29H2,2H3/b40-37+,41-38+
InChIKeyCSCOWQRMRPBTSS-OSMLNQHTSA-N
MW633.89 g/mol
LogP6.70
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]-2-methylprop-2-enamide

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-methylprop-2-enamide (PubChem CID 53318877) has the molecular formula C39H51N7O and a molecular weight of 633.89 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-methylprop-2-enamide.

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-methylprop-2-enamide
PubChem CID53318877
Molecular FormulaC39H51N7O
Molecular Weight633.89 g/mol
Exact Mass633.42
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]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CCCC/N=c1\c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIInChI=1S/C39H51N7O/c1-30(2)39(47)44(27-17-25-41-38-32-19-10-12-21-34(32)43-36-23-8-4-6-15-29-46(36)38)26-16-13-24-40-37-31-18-9-11-20-33(31)42-35-22-7-3-5-14-28-45(35)37/h9-12,18-21H,1,3-8,13-17,22-29H2,2H3/b40-37+,41-38+
InChIKeyCSCOWQRMRPBTSS-OSMLNQHTSA-N
XLogP6.70
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.89
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-methylprop-2-enamide 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-methylprop-2-enamide?
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-methylprop-2-enamide (CID 53318877) 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-methylprop-2-enamide.
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-methylprop-2-enamide?
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-methylprop-2-enamide is C=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-methylprop-2-enamide?
The InChIKey is CSCOWQRMRPBTSS-OSMLNQHTSA-N. The full InChI is InChI=1S/C39H51N7O/c1-30(2)39(47)44(27-17-25-41-38-32-19-10-12-21-34(32)43-36-23-8-4-6-15-29-46(36)38)26-16-13-24-40-37-31-18-9-11-20-33(31)42-35-22-7-3-5-14-28-45(35)37/h9-12,18-21H,1,3-8,13-17,22-29H2,2H3/b40-37+,41-38+.
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-methylprop-2-enamide?
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-methylprop-2-enamide has a molecular weight of 633.89 g/mol, XLogP of 6.70, 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]-2-methylprop-2-enamide is sourced from PubChem (CID 53318877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).