4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile

C25H30N4O3 — CID 53031462

IUPAC4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile
SMILESCCc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H30N4O3/c1-2-18-3-4-22-21(15-18)23(20(16-26)17-27-22)28-9-5-19(6-10-28)24(30)29-11-7-25(8-12-29)31-13-14-32-25/h3-4,15,17,19H,2,5-14H2,1H3
InChIKeySIGXOPJNRHXDEN-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.25
Rot. Bonds3

About 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile

4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile (PubChem CID 53031462) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile
PubChem CID53031462
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile
SMILESCCc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H30N4O3/c1-2-18-3-4-22-21(15-18)23(20(16-26)17-27-22)28-9-5-19(6-10-28)24(30)29-11-7-25(8-12-29)31-13-14-32-25/h3-4,15,17,19H,2,5-14H2,1H3
InChIKeySIGXOPJNRHXDEN-UHFFFAOYSA-N
XLogP3.25
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile?
The IUPAC name of 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile (CID 53031462) is 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile is CCc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)c2c1.
What is the InChIKey of 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile?
The InChIKey is SIGXOPJNRHXDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-2-18-3-4-22-21(15-18)23(20(16-26)17-27-22)28-9-5-19(6-10-28)24(30)29-11-7-25(8-12-29)31-13-14-32-25/h3-4,15,17,19H,2,5-14H2,1H3.
What are the key properties of 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile?
4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile has a molecular weight of 434.54 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6-ethylquinoline-3-carbonitrile is sourced from PubChem (CID 53031462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).