tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate

About tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 162506665) has the molecular formula C33H42N6O7 and a molecular weight of 634.73 g/mol. Its IUPAC name is tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Name	tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
PubChem CID	162506665
Molecular Formula	C33H42N6O7
Molecular Weight	634.73 g/mol
Exact Mass	634.31
IUPAC Name	tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
SMILES	CCC(=O)CCCCC[C@H](NC(=O)C1NC(=O)CC12CN(C(=O)OC(C)(C)C)C2)c1nnc(-c2cc3ccccc3nc2OC)o1
InChI	InChI=1S/C33H42N6O7/c1-6-21(40)13-8-7-9-15-24(30-38-37-29(45-30)22-16-20-12-10-11-14-23(20)35-28(22)44-5)34-27(42)26-33(17-25(41)36-26)18-39(19-33)31(43)46-32(2,3)4/h10-12,14,16,24,26H,6-9,13,15,17-19H2,1-5H3,(H,34,42)(H,36,41)/t24-,26?/m0/s1
InChIKey	CXDKRPMIBWTJNV-QSAPEBAKSA-N
XLogP	4.51
TPSA	165.85 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate (CID 162506665) is tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate is CCC(=O)CCCCC[C@H](NC(=O)C1NC(=O)CC12CN(C(=O)OC(C)(C)C)C2)c1nnc(-c2cc3ccccc3nc2OC)o1.

What is the InChIKey of tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is CXDKRPMIBWTJNV-QSAPEBAKSA-N. The full InChI is InChI=1S/C33H42N6O7/c1-6-21(40)13-8-7-9-15-24(30-38-37-29(45-30)22-16-20-12-10-11-14-23(20)35-28(22)44-5)34-27(42)26-33(17-25(41)36-26)18-39(19-33)31(43)46-32(2,3)4/h10-12,14,16,24,26H,6-9,13,15,17-19H2,1-5H3,(H,34,42)(H,36,41)/t24-,26?/m0/s1.

What are the key properties of tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 634.73 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 162506665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).