tert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C37H48N6O4 — CID 171483815

IUPACtert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=C=O)C[C@H](CN1CC2(CN(CCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)C2)C1)c1cccc(-n2nc(C)cc2C)c1
InChIInChI=1S/C37H48N6O4/c1-26-17-27(2)43(39-26)32-11-7-9-29(18-32)30(19-33(21-44)46-6)20-41-24-37(25-41)22-40(23-37)16-14-31-13-12-28-10-8-15-42(34(28)38-31)35(45)47-36(3,4)5/h7,9,11-13,17-18,30H,8,10,14-16,19-20,22-25H2,1-6H3/t30-/m1/s1
InChIKeyRPUHBRWSZILNAE-SSEXGKCCSA-N
MW640.83 g/mol
LogP5.27
Rot. Bonds10

About tert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 171483815) has the molecular formula C37H48N6O4 and a molecular weight of 640.83 g/mol. Its IUPAC name is tert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID171483815
Molecular FormulaC37H48N6O4
Molecular Weight640.83 g/mol
Exact Mass640.37
IUPAC Nametert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=C=O)C[C@H](CN1CC2(CN(CCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)C2)C1)c1cccc(-n2nc(C)cc2C)c1
InChIInChI=1S/C37H48N6O4/c1-26-17-27(2)43(39-26)32-11-7-9-29(18-32)30(19-33(21-44)46-6)20-41-24-37(25-41)22-40(23-37)16-14-31-13-12-28-10-8-15-42(34(28)38-31)35(45)47-36(3,4)5/h7,9,11-13,17-18,30H,8,10,14-16,19-20,22-25H2,1-6H3/t30-/m1/s1
InChIKeyRPUHBRWSZILNAE-SSEXGKCCSA-N
XLogP5.27
TPSA93.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 171483815) is tert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is COC(=C=O)C[C@H](CN1CC2(CN(CCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)C2)C1)c1cccc(-n2nc(C)cc2C)c1.
What is the InChIKey of tert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is RPUHBRWSZILNAE-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H48N6O4/c1-26-17-27(2)43(39-26)32-11-7-9-29(18-32)30(19-33(21-44)46-6)20-41-24-37(25-41)22-40(23-37)16-14-31-13-12-28-10-8-15-42(34(28)38-31)35(45)47-36(3,4)5/h7,9,11-13,17-18,30H,8,10,14-16,19-20,22-25H2,1-6H3/t30-/m1/s1.
What are the key properties of tert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 640.83 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[2-[(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methoxy-5-oxopent-4-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 171483815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).