2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H30N4O5S — CID 136766611

IUPAC2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOC1CCC(C(=O)N2CCC[C@H]2c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C20H30N4O5S/c1-29-14-7-5-13(6-8-14)20(26)24-10-3-4-17(24)18-21-16-12-23(30(2,27)28)11-9-15(16)19(25)22-18/h13-14,17H,3-12H2,1-2H3,(H,21,22,25)/t13?,14?,17-/m0/s1
InChIKeyHPCLUUAFKRMJFX-KVULBXGLSA-N
MW438.55 g/mol
LogP0.96
Rot. Bonds4

About 2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136766611) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136766611
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC Name2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOC1CCC(C(=O)N2CCC[C@H]2c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C20H30N4O5S/c1-29-14-7-5-13(6-8-14)20(26)24-10-3-4-17(24)18-21-16-12-23(30(2,27)28)11-9-15(16)19(25)22-18/h13-14,17H,3-12H2,1-2H3,(H,21,22,25)/t13?,14?,17-/m0/s1
InChIKeyHPCLUUAFKRMJFX-KVULBXGLSA-N
XLogP0.96
TPSA112.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136766611) is 2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COC1CCC(C(=O)N2CCC[C@H]2c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of 2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is HPCLUUAFKRMJFX-KVULBXGLSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-29-14-7-5-13(6-8-14)20(26)24-10-3-4-17(24)18-21-16-12-23(30(2,27)28)11-9-15(16)19(25)22-18/h13-14,17H,3-12H2,1-2H3,(H,21,22,25)/t13?,14?,17-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 438.55 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136766611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).