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

C35H48N6O2 — CID 58149599

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

tert-butyl (2S)-2-[[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-6-phenylhexanoate (PubChem CID 58149599) has the molecular formula C35H48N6O2 and a molecular weight of 584.81 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-6-phenylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-6-phenylhexanoate
• PubChem CID: 58149599
• Molecular Formula: C35H48N6O2
• Molecular Weight: 584.81 g/mol
• Exact Mass: 584.38
• IUPAC Name: tert-butyl (2S)-2-[[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-6-phenylhexanoate
• SMILES: Cc1c(NC[C@H](CCCCc2ccccc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C35H48N6O2/c1-25-31(37-23-29(34(42)43-35(2,3)4)14-9-8-13-26-11-6-5-7-12-26)38-24-39-33(25)41-21-18-27(19-22-41)30-17-16-28-15-10-20-36-32(28)40-30/h5-7,11-12,16-17,24,27,29H,8-10,13-15,18-23H2,1-4H3,(H,36,40)(H,37,38,39)/t29-/m0/s1
• InChIKey: MHSQWFGASWDZLH-LJAQVGFWSA-N
• XLogP: 6.70
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.81
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-6-phenylhexanoate (CID 58149599) is tert-butyl (2S)-2-[[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-6-phenylhexanoate.

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

The canonical SMILES for tert-butyl (2S)-2-[[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-6-phenylhexanoate is Cc1c(NC[C@H](CCCCc2ccccc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.

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

The InChIKey is MHSQWFGASWDZLH-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H48N6O2/c1-25-31(37-23-29(34(42)43-35(2,3)4)14-9-8-13-26-11-6-5-7-12-26)38-24-39-33(25)41-21-18-27(19-22-41)30-17-16-28-15-10-20-36-32(28)40-30/h5-7,11-12,16-17,24,27,29H,8-10,13-15,18-23H2,1-4H3,(H,36,40)(H,37,38,39)/t29-/m0/s1.

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

tert-butyl (2S)-2-[[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-6-phenylhexanoate has a molecular weight of 584.81 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-6-phenylhexanoate is sourced from PubChem (CID 58149599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).