ethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate

C43H47N7O4 — CID 175877884

IUPACethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(Cc2cnc3oc(-c4cccc(-c5cccc(Nc6nccc7cc(CN8CC[C@@H](O)C8)cnc67)c5C)c4C)nc3c2)CC1
InChIInChI=1S/C43H47N7O4/c1-5-53-42(52)43(4)14-18-49(19-15-43)24-30-21-37-41(46-23-30)54-40(48-37)35-10-6-8-33(27(35)2)34-9-7-11-36(28(34)3)47-39-38-31(12-16-44-39)20-29(22-45-38)25-50-17-13-32(51)26-50/h6-12,16,20-23,32,51H,5,13-15,17-19,24-26H2,1-4H3,(H,44,47)/t32-/m1/s1
InChIKeyFBKQLWQFEDVAKK-JGCGQSQUSA-N
MW725.89 g/mol
LogP7.59
Rot. Bonds10

About ethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate

ethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate (PubChem CID 175877884) has the molecular formula C43H47N7O4 and a molecular weight of 725.89 g/mol. Its IUPAC name is ethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate
PubChem CID175877884
Molecular FormulaC43H47N7O4
Molecular Weight725.89 g/mol
Exact Mass725.37
IUPAC Nameethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(Cc2cnc3oc(-c4cccc(-c5cccc(Nc6nccc7cc(CN8CC[C@@H](O)C8)cnc67)c5C)c4C)nc3c2)CC1
InChIInChI=1S/C43H47N7O4/c1-5-53-42(52)43(4)14-18-49(19-15-43)24-30-21-37-41(46-23-30)54-40(48-37)35-10-6-8-33(27(35)2)34-9-7-11-36(28(34)3)47-39-38-31(12-16-44-39)20-29(22-45-38)25-50-17-13-32(51)26-50/h6-12,16,20-23,32,51H,5,13-15,17-19,24-26H2,1-4H3,(H,44,47)/t32-/m1/s1
InChIKeyFBKQLWQFEDVAKK-JGCGQSQUSA-N
XLogP7.59
TPSA129.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.89
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate (CID 175877884) is ethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(Cc2cnc3oc(-c4cccc(-c5cccc(Nc6nccc7cc(CN8CC[C@@H](O)C8)cnc67)c5C)c4C)nc3c2)CC1.
What is the InChIKey of ethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is FBKQLWQFEDVAKK-JGCGQSQUSA-N. The full InChI is InChI=1S/C43H47N7O4/c1-5-53-42(52)43(4)14-18-49(19-15-43)24-30-21-37-41(46-23-30)54-40(48-37)35-10-6-8-33(27(35)2)34-9-7-11-36(28(34)3)47-39-38-31(12-16-44-39)20-29(22-45-38)25-50-17-13-32(51)26-50/h6-12,16,20-23,32,51H,5,13-15,17-19,24-26H2,1-4H3,(H,44,47)/t32-/m1/s1.
What are the key properties of ethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate?
ethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 725.89 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 175877884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).