tert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate

C36H42N6O7 — CID 146317536

IUPACtert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCc1ccc2cc(-c3cnc([C@H](CCCCCC(=O)c4ncco4)NC(=O)C4=NOC5(CCN(C(=O)OC(C)(C)C)CC5)C4)o3)ccc2n1
InChIInChI=1S/C36H42N6O7/c1-23-10-11-24-20-25(12-13-26(24)39-23)30-22-38-32(47-30)27(8-6-5-7-9-29(43)33-37-16-19-46-33)40-31(44)28-21-36(49-41-28)14-17-42(18-15-36)34(45)48-35(2,3)4/h10-13,16,19-20,22,27H,5-9,14-15,17-18,21H2,1-4H3,(H,40,44)/t27-/m0/s1
InChIKeyMNNBRMTVLDUROC-MHZLTWQESA-N
MW670.77 g/mol
LogP6.72
Rot. Bonds11

About tert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate

tert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate (PubChem CID 146317536) has the molecular formula C36H42N6O7 and a molecular weight of 670.77 g/mol. Its IUPAC name is tert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
PubChem CID146317536
Molecular FormulaC36H42N6O7
Molecular Weight670.77 g/mol
Exact Mass670.31
IUPAC Nametert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCc1ccc2cc(-c3cnc([C@H](CCCCCC(=O)c4ncco4)NC(=O)C4=NOC5(CCN(C(=O)OC(C)(C)C)CC5)C4)o3)ccc2n1
InChIInChI=1S/C36H42N6O7/c1-23-10-11-24-20-25(12-13-26(24)39-23)30-22-38-32(47-30)27(8-6-5-7-9-29(43)33-37-16-19-46-33)40-31(44)28-21-36(49-41-28)14-17-42(18-15-36)34(45)48-35(2,3)4/h10-13,16,19-20,22,27H,5-9,14-15,17-18,21H2,1-4H3,(H,40,44)/t27-/m0/s1
InChIKeyMNNBRMTVLDUROC-MHZLTWQESA-N
XLogP6.72
TPSA162.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate (CID 146317536) is tert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate is Cc1ccc2cc(-c3cnc([C@H](CCCCCC(=O)c4ncco4)NC(=O)C4=NOC5(CCN(C(=O)OC(C)(C)C)CC5)C4)o3)ccc2n1.
What is the InChIKey of tert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The InChIKey is MNNBRMTVLDUROC-MHZLTWQESA-N. The full InChI is InChI=1S/C36H42N6O7/c1-23-10-11-24-20-25(12-13-26(24)39-23)30-22-38-32(47-30)27(8-6-5-7-9-29(43)33-37-16-19-46-33)40-31(44)28-21-36(49-41-28)14-17-42(18-15-36)34(45)48-35(2,3)4/h10-13,16,19-20,22,27H,5-9,14-15,17-18,21H2,1-4H3,(H,40,44)/t27-/m0/s1.
What are the key properties of tert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
tert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate has a molecular weight of 670.77 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate is sourced from PubChem (CID 146317536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).