2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C19H30N4O5S — CID 136796701

IUPAC2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOCCC(=O)N1CCCCC1c1nc2c(c(=O)[nH]1)CCN(S(=O)(=O)C(C)C)C2
InChIInChI=1S/C19H30N4O5S/c1-13(2)29(26,27)22-10-7-14-15(12-22)20-18(21-19(14)25)16-6-4-5-9-23(16)17(24)8-11-28-3/h13,16H,4-12H2,1-3H3,(H,20,21,25)
InChIKeyXIHUXVHLLVLYQU-UHFFFAOYSA-N
MW426.54 g/mol
LogP0.96
Rot. Bonds6

About 2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136796701) has the molecular formula C19H30N4O5S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136796701
Molecular FormulaC19H30N4O5S
Molecular Weight426.54 g/mol
Exact Mass426.19
IUPAC Name2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOCCC(=O)N1CCCCC1c1nc2c(c(=O)[nH]1)CCN(S(=O)(=O)C(C)C)C2
InChIInChI=1S/C19H30N4O5S/c1-13(2)29(26,27)22-10-7-14-15(12-22)20-18(21-19(14)25)16-6-4-5-9-23(16)17(24)8-11-28-3/h13,16H,4-12H2,1-3H3,(H,20,21,25)
InChIKeyXIHUXVHLLVLYQU-UHFFFAOYSA-N
XLogP0.96
TPSA112.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(cyclopropanecarbonyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796697
2-[(2R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136899429
2-[1-(cyclopropanecarbonyl)piperidin-2-yl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796409
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796663
2-[(2R)-1-(cyclohexanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892414
2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892407
2-[(2S)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136735160
2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136735159
6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891315
7-methylsulfonyl-2-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850752
2-[(2S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158747
2-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796682

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136796701) is 2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COCCC(=O)N1CCCCC1c1nc2c(c(=O)[nH]1)CCN(S(=O)(=O)C(C)C)C2.
What is the InChIKey of 2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XIHUXVHLLVLYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O5S/c1-13(2)29(26,27)22-10-7-14-15(12-22)20-18(21-19(14)25)16-6-4-5-9-23(16)17(24)8-11-28-3/h13,16H,4-12H2,1-3H3,(H,20,21,25).
What are the key properties of 2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 426.54 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136796701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).