2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H33N5O4S — CID 136735159

IUPAC2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCN(CC)CC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(S(=O)(=O)CC)C2
InChIInChI=1S/C20H33N5O4S/c1-4-23(5-2)14-18(26)25-11-8-7-9-17(25)19-21-16-13-24(30(28,29)6-3)12-10-15(16)20(27)22-19/h17H,4-14H2,1-3H3,(H,21,22,27)/t17-/m1/s1
InChIKeyNXJUUOVRGIUWDN-QGZVFWFLSA-N
MW439.58 g/mol
LogP0.87
Rot. Bonds7

About 2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136735159) has the molecular formula C20H33N5O4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136735159
Molecular FormulaC20H33N5O4S
Molecular Weight439.58 g/mol
Exact Mass439.23
IUPAC Name2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCN(CC)CC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(S(=O)(=O)CC)C2
InChIInChI=1S/C20H33N5O4S/c1-4-23(5-2)14-18(26)25-11-8-7-9-17(25)19-21-16-13-24(30(28,29)6-3)12-10-15(16)20(27)22-19/h17H,4-14H2,1-3H3,(H,21,22,27)/t17-/m1/s1
InChIKeyNXJUUOVRGIUWDN-QGZVFWFLSA-N
XLogP0.87
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136735159) is 2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCN(CC)CC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(S(=O)(=O)CC)C2.
What is the InChIKey of 2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NXJUUOVRGIUWDN-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H33N5O4S/c1-4-23(5-2)14-18(26)25-11-8-7-9-17(25)19-21-16-13-24(30(28,29)6-3)12-10-15(16)20(27)22-19/h17H,4-14H2,1-3H3,(H,21,22,27)/t17-/m1/s1.
What are the key properties of 2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 439.58 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136735159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).