tert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate

C30H31N5O7 — CID 10289842

IUPACtert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate
SMILESCc1cc(COc2ccc(C(=O)NC3CN(C(=O)OC(C)(C)C)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIInChI=1S/C30H31N5O7/c1-17-13-19(21-7-5-6-8-22(21)31-17)15-41-20-11-9-18(10-12-20)24(36)32-23-14-35(28(40)42-29(2,3)4)16-30(23)25(37)33-27(39)34-26(30)38/h5-13,23H,14-16H2,1-4H3,(H,32,36)(H2,33,34,37,38,39)
InChIKeyBIMPKRWFMWVAKJ-UHFFFAOYSA-N
MW573.61 g/mol
LogP2.82
Rot. Bonds5

About tert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate

tert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate (PubChem CID 10289842) has the molecular formula C30H31N5O7 and a molecular weight of 573.61 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate
PubChem CID10289842
Molecular FormulaC30H31N5O7
Molecular Weight573.61 g/mol
Exact Mass573.22
IUPAC Nametert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate
SMILESCc1cc(COc2ccc(C(=O)NC3CN(C(=O)OC(C)(C)C)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIInChI=1S/C30H31N5O7/c1-17-13-19(21-7-5-6-8-22(21)31-17)15-41-20-11-9-18(10-12-20)24(36)32-23-14-35(28(40)42-29(2,3)4)16-30(23)25(37)33-27(39)34-26(30)38/h5-13,23H,14-16H2,1-4H3,(H,32,36)(H2,33,34,37,38,39)
InChIKeyBIMPKRWFMWVAKJ-UHFFFAOYSA-N
XLogP2.82
TPSA156.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.61
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate (CID 10289842) is tert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate is Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)OC(C)(C)C)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1.
What is the InChIKey of tert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate?
The InChIKey is BIMPKRWFMWVAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O7/c1-17-13-19(21-7-5-6-8-22(21)31-17)15-41-20-11-9-18(10-12-20)24(36)32-23-14-35(28(40)42-29(2,3)4)16-30(23)25(37)33-27(39)34-26(30)38/h5-13,23H,14-16H2,1-4H3,(H,32,36)(H2,33,34,37,38,39).
What are the key properties of tert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate?
tert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate has a molecular weight of 573.61 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 10289842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).