tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate

C28H34N4O4S — CID 71262377

IUPACtert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(N3CC(O)C(NC(=O)OC(C)(C)C)C3)c2c1
InChIInChI=1S/C28H34N4O4S/c1-18-9-10-21-20(13-18)23(32-16-22(24(33)17-32)30-27(34)36-28(2,3)4)14-26(29-21)31-11-12-37(35)25-8-6-5-7-19(25)15-31/h5-10,13-14,22,24,33H,11-12,15-17H2,1-4H3,(H,30,34)
InChIKeyBFQBKZFYGJYCKU-UHFFFAOYSA-N
MW522.67 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 71262377) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID71262377
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Nametert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(N3CC(O)C(NC(=O)OC(C)(C)C)C3)c2c1
InChIInChI=1S/C28H34N4O4S/c1-18-9-10-21-20(13-18)23(32-16-22(24(33)17-32)30-27(34)36-28(2,3)4)14-26(29-21)31-11-12-37(35)25-8-6-5-7-19(25)15-31/h5-10,13-14,22,24,33H,11-12,15-17H2,1-4H3,(H,30,34)
InChIKeyBFQBKZFYGJYCKU-UHFFFAOYSA-N
XLogP3.75
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid
CID 118370284
4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one
CID 144525412
N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine
CID 144525419
2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol
CID 144525275
N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine
CID 144525413
1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine
CID 71254546
1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide
CID 144525222
tert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate
CID 71255391
tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 165369566
tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate
CID 71255368
N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine
CID 144525497
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]piperidin-4-amine
CID 71255571

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate (CID 71262377) is tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate is Cc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(N3CC(O)C(NC(=O)OC(C)(C)C)C3)c2c1.
What is the InChIKey of tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is BFQBKZFYGJYCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-18-9-10-21-20(13-18)23(32-16-22(24(33)17-32)30-27(34)36-28(2,3)4)14-26(29-21)31-11-12-37(35)25-8-6-5-7-19(25)15-31/h5-10,13-14,22,24,33H,11-12,15-17H2,1-4H3,(H,30,34).
What are the key properties of tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 522.67 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71262377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).