7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine

C23H32ClN3O3 — CID 88938790

IUPAC7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine
SMILESCC1(C)COC2(CCN(CCCCCNc3ccnc4cc(Cl)ccc34)CC2)OO1
InChIInChI=1S/C23H32ClN3O3/c1-22(2)17-28-23(30-29-22)9-14-27(15-10-23)13-5-3-4-11-25-20-8-12-26-21-16-18(24)6-7-19(20)21/h6-8,12,16H,3-5,9-11,13-15,17H2,1-2H3,(H,25,26)
InChIKeyQDIMTFYVQUWPTH-UHFFFAOYSA-N
MW433.98 g/mol
LogP5.02
Rot. Bonds7

About 7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine

7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine (PubChem CID 88938790) has the molecular formula C23H32ClN3O3 and a molecular weight of 433.98 g/mol. Its IUPAC name is 7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine
PubChem CID88938790
Molecular FormulaC23H32ClN3O3
Molecular Weight433.98 g/mol
Exact Mass433.21
IUPAC Name7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine
SMILESCC1(C)COC2(CCN(CCCCCNc3ccnc4cc(Cl)ccc34)CC2)OO1
InChIInChI=1S/C23H32ClN3O3/c1-22(2)17-28-23(30-29-22)9-14-27(15-10-23)13-5-3-4-11-25-20-8-12-26-21-16-18(24)6-7-19(20)21/h6-8,12,16H,3-5,9-11,13-15,17H2,1-2H3,(H,25,26)
InChIKeyQDIMTFYVQUWPTH-UHFFFAOYSA-N
XLogP5.02
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-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 7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine (CID 88938790) is 7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine is CC1(C)COC2(CCN(CCCCCNc3ccnc4cc(Cl)ccc34)CC2)OO1.
What is the InChIKey of 7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine?
The InChIKey is QDIMTFYVQUWPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O3/c1-22(2)17-28-23(30-29-22)9-14-27(15-10-23)13-5-3-4-11-25-20-8-12-26-21-16-18(24)6-7-19(20)21/h6-8,12,16H,3-5,9-11,13-15,17H2,1-2H3,(H,25,26).
What are the key properties of 7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine?
7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine has a molecular weight of 433.98 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine is sourced from PubChem (CID 88938790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).