(3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one

C28H35N5O5S — CID 76901448

IUPAC(3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCOc1cc(C(=O)N2CC3(CCS3(=O)=O)C2)ccc1Nc1ccc2c(n1)N(C1CCCCC1)[C@H](C)C(=O)N2C
InChIInChI=1S/C28H35N5O5S/c1-18-26(34)31(2)22-11-12-24(30-25(22)33(18)20-7-5-4-6-8-20)29-21-10-9-19(15-23(21)38-3)27(35)32-16-28(17-32)13-14-39(28,36)37/h9-12,15,18,20H,4-8,13-14,16-17H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyOCTQIVARKFWRAC-GOSISDBHSA-N
MW553.69 g/mol
LogP3.35
Rot. Bonds5

About (3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one

(3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 76901448) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is (3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name(3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID76901448
Molecular FormulaC28H35N5O5S
Molecular Weight553.69 g/mol
Exact Mass553.24
IUPAC Name(3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCOc1cc(C(=O)N2CC3(CCS3(=O)=O)C2)ccc1Nc1ccc2c(n1)N(C1CCCCC1)[C@H](C)C(=O)N2C
InChIInChI=1S/C28H35N5O5S/c1-18-26(34)31(2)22-11-12-24(30-25(22)33(18)20-7-5-4-6-8-20)29-21-10-9-19(15-23(21)38-3)27(35)32-16-28(17-32)13-14-39(28,36)37/h9-12,15,18,20H,4-8,13-14,16-17H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyOCTQIVARKFWRAC-GOSISDBHSA-N
XLogP3.35
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of (3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one (CID 76901448) is (3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for (3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for (3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one is COc1cc(C(=O)N2CC3(CCS3(=O)=O)C2)ccc1Nc1ccc2c(n1)N(C1CCCCC1)[C@H](C)C(=O)N2C.
What is the InChIKey of (3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is OCTQIVARKFWRAC-GOSISDBHSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-18-26(34)31(2)22-11-12-24(30-25(22)33(18)20-7-5-4-6-8-20)29-21-10-9-19(15-23(21)38-3)27(35)32-16-28(17-32)13-14-39(28,36)37/h9-12,15,18,20H,4-8,13-14,16-17H2,1-3H3,(H,29,30)/t18-/m1/s1.
What are the key properties of (3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one?
(3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 553.69 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 76901448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).