oxan-2-ylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C27H35N7O3 — CID 169422817

About oxan-2-ylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

oxan-2-ylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 169422817) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is oxan-2-ylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: oxan-2-ylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 169422817
• Molecular Formula: C27H35N7O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: oxan-2-ylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: Cc1cc(Nc2cc3ncccc3c(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)OCC3CCCCO3)n2)n[nH]1
• InChI: InChI=1S/C27H35N7O3/c1-17-12-25(33-32-17)30-24-15-23-22(9-5-10-28-23)26(31-24)29-18-13-19-6-4-7-20(14-18)34(19)27(35)37-16-21-8-2-3-11-36-21/h5,9-10,12,15,18-21H,2-4,6-8,11,13-14,16H2,1H3,(H3,29,30,31,32,33)/t18?,19-,20+,21?
• InChIKey: VFXKORXCPHACLC-JWEZTNTCSA-N
• XLogP: 4.91
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of oxan-2-ylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 169422817) is oxan-2-ylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for oxan-2-ylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for oxan-2-ylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cc(Nc2cc3ncccc3c(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)OCC3CCCCO3)n2)n[nH]1.

What is the InChIKey of oxan-2-ylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is VFXKORXCPHACLC-JWEZTNTCSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-17-12-25(33-32-17)30-24-15-23-22(9-5-10-28-23)26(31-24)29-18-13-19-6-4-7-20(14-18)34(19)27(35)37-16-21-8-2-3-11-36-21/h5,9-10,12,15,18-21H,2-4,6-8,11,13-14,16H2,1H3,(H3,29,30,31,32,33)/t18?,19-,20+,21?.

What are the key properties of oxan-2-ylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

oxan-2-ylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-2-ylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 169422817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).