N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine

C27H28N6O — CID 166787393

IUPACN-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnco3)ccc2cn1)c1ccnc(N2CC3(CCN(C)CC3)C2)c1
InChIInChI=1S/C27H28N6O/c1-19(20-5-8-29-26(13-20)33-16-27(17-33)6-9-32(2)10-7-27)31-25-12-23-11-21(24-15-28-18-34-24)3-4-22(23)14-30-25/h3-5,8,11-15,18H,1,6-7,9-10,16-17H2,2H3,(H,30,31)
InChIKeySULLFIVSNZIAJP-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.90
Rot. Bonds5

About N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine

N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine (PubChem CID 166787393) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine
PubChem CID166787393
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC NameN-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnco3)ccc2cn1)c1ccnc(N2CC3(CCN(C)CC3)C2)c1
InChIInChI=1S/C27H28N6O/c1-19(20-5-8-29-26(13-20)33-16-27(17-33)6-9-32(2)10-7-27)31-25-12-23-11-21(24-15-28-18-34-24)3-4-22(23)14-30-25/h3-5,8,11-15,18H,1,6-7,9-10,16-17H2,2H3,(H,30,31)
InChIKeySULLFIVSNZIAJP-UHFFFAOYSA-N
XLogP4.90
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine?
The IUPAC name of N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine (CID 166787393) is N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine?
The canonical SMILES for N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnco3)ccc2cn1)c1ccnc(N2CC3(CCN(C)CC3)C2)c1.
What is the InChIKey of N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine?
The InChIKey is SULLFIVSNZIAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-19(20-5-8-29-26(13-20)33-16-27(17-33)6-9-32(2)10-7-27)31-25-12-23-11-21(24-15-28-18-34-24)3-4-22(23)14-30-25/h3-5,8,11-15,18H,1,6-7,9-10,16-17H2,2H3,(H,30,31).
What are the key properties of N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine?
N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine has a molecular weight of 452.56 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine is sourced from PubChem (CID 166787393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).