N-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide

C33H39N7O — CID 53317597

IUPACN-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CCCC/N=c1/c2ccccc2nc2n1CCC2)CCC/N=c1/c2ccccc2nc2n1CCC2
InChIInChI=1S/C33H39N7O/c1-24(2)33(41)38(21-11-19-35-32-26-13-4-6-15-28(26)37-30-17-10-23-40(30)32)20-8-7-18-34-31-25-12-3-5-14-27(25)36-29-16-9-22-39(29)31/h3-6,12-15H,1,7-11,16-23H2,2H3/b34-31-,35-32-
InChIKeyXQXSKMBJETZDGS-CQIJAVGQSA-N
MW549.72 g/mol
LogP4.36
Rot. Bonds10

About N-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide

N-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide (PubChem CID 53317597) has the molecular formula C33H39N7O and a molecular weight of 549.72 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide
PubChem CID53317597
Molecular FormulaC33H39N7O
Molecular Weight549.72 g/mol
Exact Mass549.32
IUPAC NameN-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CCCC/N=c1/c2ccccc2nc2n1CCC2)CCC/N=c1/c2ccccc2nc2n1CCC2
InChIInChI=1S/C33H39N7O/c1-24(2)33(41)38(21-11-19-35-32-26-13-4-6-15-28(26)37-30-17-10-23-40(30)32)20-8-7-18-34-31-25-12-3-5-14-27(25)36-29-16-9-22-39(29)31/h3-6,12-15H,1,7-11,16-23H2,2H3/b34-31-,35-32-
InChIKeyXQXSKMBJETZDGS-CQIJAVGQSA-N
XLogP4.36
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 54.36
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-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide (CID 53317597) is N-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide is C=C(C)C(=O)N(CCCC/N=c1/c2ccccc2nc2n1CCC2)CCC/N=c1/c2ccccc2nc2n1CCC2.
What is the InChIKey of N-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide?
The InChIKey is XQXSKMBJETZDGS-CQIJAVGQSA-N. The full InChI is InChI=1S/C33H39N7O/c1-24(2)33(41)38(21-11-19-35-32-26-13-4-6-15-28(26)37-30-17-10-23-40(30)32)20-8-7-18-34-31-25-12-3-5-14-27(25)36-29-16-9-22-39(29)31/h3-6,12-15H,1,7-11,16-23H2,2H3/b34-31-,35-32-.
What are the key properties of N-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide?
N-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide has a molecular weight of 549.72 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)butyl]-N-[3-(2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino)propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 53317597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).