(3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

C26H33N5O2 — CID 118612447

IUPAC(3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(N4CC5(CCC5)C4)cc3)nc2N1C1CCOCC1
InChIInChI=1S/C26H33N5O2/c1-18-25(32)29(2)22-8-9-23(28-24(22)31(18)21-10-14-33-15-11-21)27-19-4-6-20(7-5-19)30-16-26(17-30)12-3-13-26/h4-9,18,21H,3,10-17H2,1-2H3,(H,27,28)/t18-/m1/s1
InChIKeyADCGIRXCWHEVNA-GOSISDBHSA-N
MW447.58 g/mol
LogP4.17
Rot. Bonds4

About (3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

(3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 118612447) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name(3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID118612447
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name(3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(N4CC5(CCC5)C4)cc3)nc2N1C1CCOCC1
InChIInChI=1S/C26H33N5O2/c1-18-25(32)29(2)22-8-9-23(28-24(22)31(18)21-10-14-33-15-11-21)27-19-4-6-20(7-5-19)30-16-26(17-30)12-3-13-26/h4-9,18,21H,3,10-17H2,1-2H3,(H,27,28)/t18-/m1/s1
InChIKeyADCGIRXCWHEVNA-GOSISDBHSA-N
XLogP4.17
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of (3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (CID 118612447) is (3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for (3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for (3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is C[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(N4CC5(CCC5)C4)cc3)nc2N1C1CCOCC1.
What is the InChIKey of (3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is ADCGIRXCWHEVNA-GOSISDBHSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-18-25(32)29(2)22-8-9-23(28-24(22)31(18)21-10-14-33-15-11-21)27-19-4-6-20(7-5-19)30-16-26(17-30)12-3-13-26/h4-9,18,21H,3,10-17H2,1-2H3,(H,27,28)/t18-/m1/s1.
What are the key properties of (3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
(3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 447.58 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 118612447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).