(6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane

C23H28N6O — CID 167615061

IUPAC(6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane
SMILESC.CN1C(=O)[C@@H]2CCCN2c2nc(CCc3cnn(Cc4ccccc4)c3)ncc21
InChIInChI=1S/C22H24N6O.CH4/c1-26-19-13-23-20(25-21(19)28-11-5-8-18(28)22(26)29)10-9-17-12-24-27(15-17)14-16-6-3-2-4-7-16;/h2-4,6-7,12-13,15,18H,5,8-11,14H2,1H3;1H4/t18-;/m0./s1
InChIKeyLPVDVKFRBTVMGP-FERBBOLQSA-N
MW404.52 g/mol
LogP3.09
Rot. Bonds5

About (6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane

(6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane (PubChem CID 167615061) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is (6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane.

Molecular Properties

Compound Name(6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane
PubChem CID167615061
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name(6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane
SMILESC.CN1C(=O)[C@@H]2CCCN2c2nc(CCc3cnn(Cc4ccccc4)c3)ncc21
InChIInChI=1S/C22H24N6O.CH4/c1-26-19-13-23-20(25-21(19)28-11-5-8-18(28)22(26)29)10-9-17-12-24-27(15-17)14-16-6-3-2-4-7-16;/h2-4,6-7,12-13,15,18H,5,8-11,14H2,1H3;1H4/t18-;/m0./s1
InChIKeyLPVDVKFRBTVMGP-FERBBOLQSA-N
XLogP3.09
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane?
The IUPAC name of (6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane (CID 167615061) is (6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane.
What is the SMILES notation for (6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane?
The canonical SMILES for (6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane is C.CN1C(=O)[C@@H]2CCCN2c2nc(CCc3cnn(Cc4ccccc4)c3)ncc21.
What is the InChIKey of (6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane?
The InChIKey is LPVDVKFRBTVMGP-FERBBOLQSA-N. The full InChI is InChI=1S/C22H24N6O.CH4/c1-26-19-13-23-20(25-21(19)28-11-5-8-18(28)22(26)29)10-9-17-12-24-27(15-17)14-16-6-3-2-4-7-16;/h2-4,6-7,12-13,15,18H,5,8-11,14H2,1H3;1H4/t18-;/m0./s1.
What are the key properties of (6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane?
(6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane has a molecular weight of 404.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane is sourced from PubChem (CID 167615061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).