tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

C25H31N5O6S — CID 170155658

About tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 170155658) has the molecular formula C25H31N5O6S and a molecular weight of 529.62 g/mol. Its IUPAC name is tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 170155658
• Molecular Formula: C25H31N5O6S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.20
• IUPAC Name: tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](N2Cc3cnc(S(C)(=O)=O)nc3N([C@H]3CCOC3)C2=O)c2ccccc21
• InChI: InChI=1S/C25H31N5O6S/c1-25(2,3)36-24(32)28-11-9-20(18-7-5-6-8-19(18)28)29-14-16-13-26-22(37(4,33)34)27-21(16)30(23(29)31)17-10-12-35-15-17/h5-8,13,17,20H,9-12,14-15H2,1-4H3/t17-,20-/m0/s1
• InChIKey: DKRFMCCAKHUDEU-PXNSSMCTSA-N
• XLogP: 3.30
• TPSA: 122.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 170155658) is tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N2Cc3cnc(S(C)(=O)=O)nc3N([C@H]3CCOC3)C2=O)c2ccccc21.

What is the InChIKey of tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is DKRFMCCAKHUDEU-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H31N5O6S/c1-25(2,3)36-24(32)28-11-9-20(18-7-5-6-8-19(18)28)29-14-16-13-26-22(37(4,33)34)27-21(16)30(23(29)31)17-10-12-35-15-17/h5-8,13,17,20H,9-12,14-15H2,1-4H3/t17-,20-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[7-methylsulfonyl-2-oxo-1-[(3S)-oxolan-3-yl]-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 170155658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).