(7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one

C28H29N7O3 — CID 146317086

IUPAC(7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one
SMILESCOc1cc2nc(C)ccc2cc1-c1cnc([C@H](CCCCCC(=O)c2ncco2)Nc2ncccn2)[nH]1
InChIInChI=1S/C28H29N7O3/c1-18-9-10-19-15-20(25(37-2)16-22(19)33-18)23-17-32-26(34-23)21(35-28-30-11-6-12-31-28)7-4-3-5-8-24(36)27-29-13-14-38-27/h6,9-17,21H,3-5,7-8H2,1-2H3,(H,32,34)(H,30,31,35)/t21-/m0/s1
InChIKeySRHLIWNIEVNHOZ-NRFANRHFSA-N
MW511.59 g/mol
LogP5.71
Rot. Bonds12

About (7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one

(7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one (PubChem CID 146317086) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is (7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one.

Molecular Properties

Compound Name(7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one
PubChem CID146317086
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name(7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one
SMILESCOc1cc2nc(C)ccc2cc1-c1cnc([C@H](CCCCCC(=O)c2ncco2)Nc2ncccn2)[nH]1
InChIInChI=1S/C28H29N7O3/c1-18-9-10-19-15-20(25(37-2)16-22(19)33-18)23-17-32-26(34-23)21(35-28-30-11-6-12-31-28)7-4-3-5-8-24(36)27-29-13-14-38-27/h6,9-17,21H,3-5,7-8H2,1-2H3,(H,32,34)(H,30,31,35)/t21-/m0/s1
InChIKeySRHLIWNIEVNHOZ-NRFANRHFSA-N
XLogP5.71
TPSA131.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one?
The IUPAC name of (7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one (CID 146317086) is (7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one.
What is the SMILES notation for (7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one?
The canonical SMILES for (7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one is COc1cc2nc(C)ccc2cc1-c1cnc([C@H](CCCCCC(=O)c2ncco2)Nc2ncccn2)[nH]1.
What is the InChIKey of (7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one?
The InChIKey is SRHLIWNIEVNHOZ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-18-9-10-19-15-20(25(37-2)16-22(19)33-18)23-17-32-26(34-23)21(35-28-30-11-6-12-31-28)7-4-3-5-8-24(36)27-29-13-14-38-27/h6,9-17,21H,3-5,7-8H2,1-2H3,(H,32,34)(H,30,31,35)/t21-/m0/s1.
What are the key properties of (7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one?
(7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one has a molecular weight of 511.59 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)-7-(pyrimidin-2-ylamino)heptan-1-one is sourced from PubChem (CID 146317086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).