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

C21H26N4O4S — CID 136891612

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

7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136891612) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136891612
• Molecular Formula: C21H26N4O4S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.17
• IUPAC Name: 7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: C[C@H](C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)C1)c1ccccc1
• InChI: InChI=1S/C21H26N4O4S/c1-14(15-6-4-3-5-7-15)21(27)24-10-8-16(12-24)19-22-18-13-25(30(2,28)29)11-9-17(18)20(26)23-19/h3-7,14,16H,8-13H2,1-2H3,(H,22,23,26)/t14-,16-/m0/s1
• InChIKey: HNWKTKJHVIIWMP-HOCLYGCPSA-N
• XLogP: 1.21
• TPSA: 103.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136891612) is 7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is C[C@H](C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)C1)c1ccccc1.

What is the InChIKey of 7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is HNWKTKJHVIIWMP-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-14(15-6-4-3-5-7-15)21(27)24-10-8-16(12-24)19-22-18-13-25(30(2,28)29)11-9-17(18)20(26)23-19/h3-7,14,16H,8-13H2,1-2H3,(H,22,23,26)/t14-,16-/m0/s1.

What are the key properties of 7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 430.53 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136891612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).