(6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane

C33H44N12O2 — CID 162104968

IUPAC(6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane
SMILESC.CC[C@@]12CCCCN1c1nc(-n3ccnc3)ncc1N(C)C2=O.CC[C@]12CCCCN1c1nc(-n3ccnc3)ncc1N(C)C2=O
InChIInChI=1S/2C16H20N6O.CH4/c2*1-3-16-6-4-5-8-22(16)13-12(20(2)14(16)23)10-18-15(19-13)21-9-7-17-11-21;/h2*7,9-11H,3-6,8H2,1-2H3;1H4/t2*16-;/m10./s1
InChIKeyZFJNCLFAJWWWSS-CQYLEEIWSA-N
MW640.80 g/mol
LogP4.19
Rot. Bonds4

About (6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane

(6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane (PubChem CID 162104968) has the molecular formula C33H44N12O2 and a molecular weight of 640.80 g/mol. Its IUPAC name is (6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane.

Molecular Properties

Compound Name(6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane
PubChem CID162104968
Molecular FormulaC33H44N12O2
Molecular Weight640.80 g/mol
Exact Mass640.37
IUPAC Name(6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane
SMILESC.CC[C@@]12CCCCN1c1nc(-n3ccnc3)ncc1N(C)C2=O.CC[C@]12CCCCN1c1nc(-n3ccnc3)ncc1N(C)C2=O
InChIInChI=1S/2C16H20N6O.CH4/c2*1-3-16-6-4-5-8-22(16)13-12(20(2)14(16)23)10-18-15(19-13)21-9-7-17-11-21;/h2*7,9-11H,3-6,8H2,1-2H3;1H4/t2*16-;/m10./s1
InChIKeyZFJNCLFAJWWWSS-CQYLEEIWSA-N
XLogP4.19
TPSA134.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.80
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane?
The IUPAC name of (6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane (CID 162104968) is (6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane.
What is the SMILES notation for (6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane?
The canonical SMILES for (6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane is C.CC[C@@]12CCCCN1c1nc(-n3ccnc3)ncc1N(C)C2=O.CC[C@]12CCCCN1c1nc(-n3ccnc3)ncc1N(C)C2=O.
What is the InChIKey of (6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane?
The InChIKey is ZFJNCLFAJWWWSS-CQYLEEIWSA-N. The full InChI is InChI=1S/2C16H20N6O.CH4/c2*1-3-16-6-4-5-8-22(16)13-12(20(2)14(16)23)10-18-15(19-13)21-9-7-17-11-21;/h2*7,9-11H,3-6,8H2,1-2H3;1H4/t2*16-;/m10./s1.
What are the key properties of (6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane?
(6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane has a molecular weight of 640.80 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane is sourced from PubChem (CID 162104968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).