7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine

C18H25ClN4 — CID 44577144

IUPAC7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine
SMILESNCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIInChI=1S/C18H25ClN4/c19-14-8-9-15-16(13-14)22-17-7-6-12-23(17)18(15)21-11-5-3-1-2-4-10-20/h8-9,13H,1-7,10-12,20H2/b21-18-
InChIKeyOLOJLUJCUZFPLE-UZYVYHOESA-N
MW332.88 g/mol
LogP3.45
Rot. Bonds7

About 7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine

7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine (PubChem CID 44577144) has the molecular formula C18H25ClN4 and a molecular weight of 332.88 g/mol. Its IUPAC name is 7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine.

Molecular Properties

Compound Name7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine
PubChem CID44577144
Molecular FormulaC18H25ClN4
Molecular Weight332.88 g/mol
Exact Mass332.18
IUPAC Name7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine
SMILESNCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIInChI=1S/C18H25ClN4/c19-14-8-9-15-16(13-14)22-17-7-6-12-23(17)18(15)21-11-5-3-1-2-4-10-20/h8-9,13H,1-7,10-12,20H2/b21-18-
InChIKeyOLOJLUJCUZFPLE-UZYVYHOESA-N
XLogP3.45
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine?
The IUPAC name of 7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine (CID 44577144) is 7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine.
What is the SMILES notation for 7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine?
The canonical SMILES for 7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine is NCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2.
What is the InChIKey of 7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine?
The InChIKey is OLOJLUJCUZFPLE-UZYVYHOESA-N. The full InChI is InChI=1S/C18H25ClN4/c19-14-8-9-15-16(13-14)22-17-7-6-12-23(17)18(15)21-11-5-3-1-2-4-10-20/h8-9,13H,1-7,10-12,20H2/b21-18-.
What are the key properties of 7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine?
7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine has a molecular weight of 332.88 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine is sourced from PubChem (CID 44577144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).