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

C17H23ClN4 — CID 44577143

IUPAC6-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine
SMILESNCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIInChI=1S/C17H23ClN4/c18-13-7-8-14-15(12-13)21-16-6-5-11-22(16)17(14)20-10-4-2-1-3-9-19/h7-8,12H,1-6,9-11,19H2/b20-17-
InChIKeyHKCWCYUGTZIPER-JZJYNLBNSA-N
MW318.85 g/mol
LogP3.06
Rot. Bonds6

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

6-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine (PubChem CID 44577143) has the molecular formula C17H23ClN4 and a molecular weight of 318.85 g/mol. Its IUPAC name is 6-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine.

Molecular Properties

Compound Name6-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine
PubChem CID44577143
Molecular FormulaC17H23ClN4
Molecular Weight318.85 g/mol
Exact Mass318.16
IUPAC Name6-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine
SMILESNCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIInChI=1S/C17H23ClN4/c18-13-7-8-14-15(12-13)21-16-6-5-11-22(16)17(14)20-10-4-2-1-3-9-19/h7-8,12H,1-6,9-11,19H2/b20-17-
InChIKeyHKCWCYUGTZIPER-JZJYNLBNSA-N
XLogP3.06
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine?
The IUPAC name of 6-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine (CID 44577143) is 6-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine.
What is the SMILES notation for 6-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine?
The canonical SMILES for 6-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine is NCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2.
What is the InChIKey of 6-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine?
The InChIKey is HKCWCYUGTZIPER-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H23ClN4/c18-13-7-8-14-15(12-13)21-16-6-5-11-22(16)17(14)20-10-4-2-1-3-9-19/h7-8,12H,1-6,9-11,19H2/b20-17-.
What are the key properties of 6-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine?
6-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine has a molecular weight of 318.85 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine is sourced from PubChem (CID 44577143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).