tert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate

C28H33N3O5S — CID 71255391

IUPACtert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(OC3CCN(C(=O)OC(C)(C)C)C3)c2c1
InChIInChI=1S/C28H33N3O5S/c1-19-9-10-23-22(15-19)24(35-21-11-12-31(18-21)27(32)36-28(2,3)4)16-26(29-23)30-13-14-37(33,34)25-8-6-5-7-20(25)17-30/h5-10,15-16,21H,11-14,17-18H2,1-4H3
InChIKeyCTLNXGATBOFLIE-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 71255391) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is tert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID71255391
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Nametert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(OC3CCN(C(=O)OC(C)(C)C)C3)c2c1
InChIInChI=1S/C28H33N3O5S/c1-19-9-10-23-22(15-19)24(35-21-11-12-31(18-21)27(32)36-28(2,3)4)16-26(29-23)30-13-14-37(33,34)25-8-6-5-7-20(25)17-30/h5-10,15-16,21H,11-14,17-18H2,1-4H3
InChIKeyCTLNXGATBOFLIE-UHFFFAOYSA-N
XLogP4.73
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

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
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
1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine
CID 71254546
tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate
CID 71262240
2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide
CID 71262382
tert-butyl 4-(6-methylquinolin-4-yl)oxypiperidine-1-carboxylate
CID 143199953
N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71255183
N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71255577
(4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 71255817
N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide
CID 137121656
tert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate
CID 91353543
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 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(OC3CCN(C(=O)OC(C)(C)C)C3)c2c1.
What is the InChIKey of tert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is CTLNXGATBOFLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-19-9-10-23-22(15-19)24(35-21-11-12-31(18-21)27(32)36-28(2,3)4)16-26(29-23)30-13-14-37(33,34)25-8-6-5-7-20(25)17-30/h5-10,15-16,21H,11-14,17-18H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 523.66 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 71255391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).