tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate

C35H46N6O4 — CID 58149626

About tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate

tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate (PubChem CID 58149626) has the molecular formula C35H46N6O4 and a molecular weight of 614.79 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate
• PubChem CID: 58149626
• Molecular Formula: C35H46N6O4
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.36
• IUPAC Name: tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate
• SMILES: CCc1c(NC[C@H](CC(=O)c2ccc(OC)cc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C35H46N6O4/c1-6-28-32(37-21-26(34(43)45-35(2,3)4)20-30(42)24-9-12-27(44-5)13-10-24)38-22-39-33(28)41-18-15-23(16-19-41)29-14-11-25-8-7-17-36-31(25)40-29/h9-14,22-23,26H,6-8,15-21H2,1-5H3,(H,36,40)(H,37,38,39)/t26-/m0/s1
• InChIKey: GVJNPPIDORFRED-SANMLTNESA-N
• XLogP: 5.83
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate?

The IUPAC name of tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate (CID 58149626) is tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate is CCc1c(NC[C@H](CC(=O)c2ccc(OC)cc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate?

The InChIKey is GVJNPPIDORFRED-SANMLTNESA-N. The full InChI is InChI=1S/C35H46N6O4/c1-6-28-32(37-21-26(34(43)45-35(2,3)4)20-30(42)24-9-12-27(44-5)13-10-24)38-22-39-33(28)41-18-15-23(16-19-41)29-14-11-25-8-7-17-36-31(25)40-29/h9-14,22-23,26H,6-8,15-21H2,1-5H3,(H,36,40)(H,37,38,39)/t26-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate?

tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate has a molecular weight of 614.79 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 58149626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).