tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate

C25H32N6O5 — CID 118674131

About tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate (PubChem CID 118674131) has the molecular formula C25H32N6O5 and a molecular weight of 496.57 g/mol. Its IUPAC name is tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate
• PubChem CID: 118674131
• Molecular Formula: C25H32N6O5
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.24
• IUPAC Name: tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate
• SMILES: CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3=O)cc2[C@H](Nc2ncccn2)[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C25H32N6O5/c1-15-21(28-23-26-9-6-10-27-23)18-13-17(7-8-19(18)31(16(2)32)22(15)34)30-12-11-29(14-20(30)33)24(35)36-25(3,4)5/h6-10,13,15,21-22,34H,11-12,14H2,1-5H3,(H,26,27,28)/t15-,21-,22+/m1/s1
• InChIKey: YTUWLDTUKIETBA-RTOPAQNCSA-N
• XLogP: 2.53
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate (CID 118674131) is tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate is CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3=O)cc2[C@H](Nc2ncccn2)[C@@H](C)[C@@H]1O.

What is the InChIKey of tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate?

The InChIKey is YTUWLDTUKIETBA-RTOPAQNCSA-N. The full InChI is InChI=1S/C25H32N6O5/c1-15-21(28-23-26-9-6-10-27-23)18-13-17(7-8-19(18)31(16(2)32)22(15)34)30-12-11-29(14-20(30)33)24(35)36-25(3,4)5/h6-10,13,15,21-22,34H,11-12,14H2,1-5H3,(H,26,27,28)/t15-,21-,22+/m1/s1.

What are the key properties of tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate?

tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 118674131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).