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

C21H28ClN3O3 — CID 88938776

IUPAC7-chloro-N-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine
SMILESCC1(C)COC2(CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)OO1
InChIInChI=1S/C21H28ClN3O3/c1-20(2)15-26-21(28-27-20)7-12-25(13-8-21)11-3-9-23-18-6-10-24-19-14-16(22)4-5-17(18)19/h4-6,10,14H,3,7-9,11-13,15H2,1-2H3,(H,23,24)
InChIKeyBBTLCKZHDHHBAV-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.24
Rot. Bonds5

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

7-chloro-N-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine (PubChem CID 88938776) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 7-chloro-N-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine
PubChem CID88938776
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name7-chloro-N-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine
SMILESCC1(C)COC2(CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)OO1
InChIInChI=1S/C21H28ClN3O3/c1-20(2)15-26-21(28-27-20)7-12-25(13-8-21)11-3-9-23-18-6-10-24-19-14-16(22)4-5-17(18)19/h4-6,10,14H,3,7-9,11-13,15H2,1-2H3,(H,23,24)
InChIKeyBBTLCKZHDHHBAV-UHFFFAOYSA-N
XLogP4.24
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.24
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-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]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-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine (CID 88938776) is 7-chloro-N-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine is CC1(C)COC2(CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)OO1.
What is the InChIKey of 7-chloro-N-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine?
The InChIKey is BBTLCKZHDHHBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-20(2)15-26-21(28-27-20)7-12-25(13-8-21)11-3-9-23-18-6-10-24-19-14-16(22)4-5-17(18)19/h4-6,10,14H,3,7-9,11-13,15H2,1-2H3,(H,23,24).
What are the key properties of 7-chloro-N-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine?
7-chloro-N-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine has a molecular weight of 405.93 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine is sourced from PubChem (CID 88938776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).