4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine

C25H34ClN3O3 — CID 24864362

IUPAC4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine
SMILESCC1(C)COC2(CCC(NC3CCC(Nc4ccnc5cc(Cl)ccc45)CC3)CC2)OO1
InChIInChI=1S/C25H34ClN3O3/c1-24(2)16-30-25(32-31-24)12-9-20(10-13-25)28-18-4-6-19(7-5-18)29-22-11-14-27-23-15-17(26)3-8-21(22)23/h3,8,11,14-15,18-20,28H,4-7,9-10,12-13,16H2,1-2H3,(H,27,29)
InChIKeyTZTRMWSUUKFQAY-UHFFFAOYSA-N
MW460.02 g/mol
LogP5.60
Rot. Bonds4

About 4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine

4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine (PubChem CID 24864362) has the molecular formula C25H34ClN3O3 and a molecular weight of 460.02 g/mol. Its IUPAC name is 4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine
PubChem CID24864362
Molecular FormulaC25H34ClN3O3
Molecular Weight460.02 g/mol
Exact Mass459.23
IUPAC Name4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine
SMILESCC1(C)COC2(CCC(NC3CCC(Nc4ccnc5cc(Cl)ccc45)CC3)CC2)OO1
InChIInChI=1S/C25H34ClN3O3/c1-24(2)16-30-25(32-31-24)12-9-20(10-13-25)28-18-4-6-19(7-5-18)29-22-11-14-27-23-15-17(26)3-8-21(22)23/h3,8,11,14-15,18-20,28H,4-7,9-10,12-13,16H2,1-2H3,(H,27,29)
InChIKeyTZTRMWSUUKFQAY-UHFFFAOYSA-N
XLogP5.60
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine with MolForge

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Related Compounds

7-chloro-N-[5-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)pentyl]quinolin-4-amine
CID 88938790
7-chloro-N-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine
CID 88938776
4-N-(7-chloroquinolin-4-yl)-1-N-(2-methylpropyl)cyclohexane-1,4-diamine
CID 69198675
CID 46237810
CID 46237810
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-4-methylbenzamide
CID 10237562
7-chloro-N-(3-methylsulfanylcyclopentyl)quinolin-4-amine
CID 103704139
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3,4-dimethylbenzamide
CID 10287647
N-(azepan-4-yl)-7-chloroquinolin-4-amine
CID 107173682
7-chloro-N-[(3R)-1-methylpyrrolidin-3-yl]quinolin-4-amine
CID 57199203
7-chloro-N-(1-propylpiperidin-4-yl)quinolin-4-amine
CID 60667072
2-chloro-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]pyridine-4-carboxamide
CID 22641834
7-chloro-N-[(3R)-pyrrolidin-3-yl]quinolin-4-amine
CID 67618697

Frequently Asked Questions

What is the IUPAC name of 4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine (CID 24864362) is 4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine is CC1(C)COC2(CCC(NC3CCC(Nc4ccnc5cc(Cl)ccc45)CC3)CC2)OO1.
What is the InChIKey of 4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine?
The InChIKey is TZTRMWSUUKFQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O3/c1-24(2)16-30-25(32-31-24)12-9-20(10-13-25)28-18-4-6-19(7-5-18)29-22-11-14-27-23-15-17(26)3-8-21(22)23/h3,8,11,14-15,18-20,28H,4-7,9-10,12-13,16H2,1-2H3,(H,27,29).
What are the key properties of 4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine?
4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine has a molecular weight of 460.02 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(7-chloroquinolin-4-yl)-1-N-(3,3-dimethyl-1,2,5-trioxaspiro[5.5]undecan-9-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 24864362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).