1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine

C25H32ClN5O2 — CID 137434218

IUPAC1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine
SMILESCCc1cc(Cl)c2nc(N3CCC(N[C@H]4CCCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C25H32ClN5O2/c1-4-17-12-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)13-17)31-9-7-18(8-10-31)28-19-6-5-11-32-14-19/h12-13,18-19,28H,4-11,14H2,1-3H3/t19-/m0/s1
InChIKeyBJYOOMJDGPIWMU-IBGZPJMESA-N
MW470.02 g/mol
LogP4.85
Rot. Bonds5

About 1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine

1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine (PubChem CID 137434218) has the molecular formula C25H32ClN5O2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine
PubChem CID137434218
Molecular FormulaC25H32ClN5O2
Molecular Weight470.02 g/mol
Exact Mass469.22
IUPAC Name1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine
SMILESCCc1cc(Cl)c2nc(N3CCC(N[C@H]4CCCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C25H32ClN5O2/c1-4-17-12-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)13-17)31-9-7-18(8-10-31)28-19-6-5-11-32-14-19/h12-13,18-19,28H,4-11,14H2,1-3H3/t19-/m0/s1
InChIKeyBJYOOMJDGPIWMU-IBGZPJMESA-N
XLogP4.85
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine?
The IUPAC name of 1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine (CID 137434218) is 1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine?
The canonical SMILES for 1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine is CCc1cc(Cl)c2nc(N3CCC(N[C@H]4CCCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1.
What is the InChIKey of 1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine?
The InChIKey is BJYOOMJDGPIWMU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32ClN5O2/c1-4-17-12-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)13-17)31-9-7-18(8-10-31)28-19-6-5-11-32-14-19/h12-13,18-19,28H,4-11,14H2,1-3H3/t19-/m0/s1.
What are the key properties of 1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine?
1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine has a molecular weight of 470.02 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine is sourced from PubChem (CID 137434218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).