tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C38H53N5O8Si — CID 167362581

IUPACtert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(OCc3cnn(COCC[Si](C)(C)C)c3)ccc2C[C@H]1[C@H](O)CNC(=O)c1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C38H53N5O8Si/c1-38(2,3)51-37(47)43-24-31-19-32(50-25-27-21-40-42(23-27)26-49-17-18-52(4,5)6)12-11-30(31)20-33(43)34(44)22-39-35(45)28-7-9-29(10-8-28)36(46)41-13-15-48-16-14-41/h7-12,19,21,23,33-34,44H,13-18,20,22,24-26H2,1-6H3,(H,39,45)/t33-,34+/m0/s1
InChIKeyOTCAOMXQOXDJOO-SZAHLOSFSA-N
MW735.95 g/mol
LogP4.70
Rot. Bonds13

About tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 167362581) has the molecular formula C38H53N5O8Si and a molecular weight of 735.95 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID167362581
Molecular FormulaC38H53N5O8Si
Molecular Weight735.95 g/mol
Exact Mass735.37
IUPAC Nametert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(OCc3cnn(COCC[Si](C)(C)C)c3)ccc2C[C@H]1[C@H](O)CNC(=O)c1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C38H53N5O8Si/c1-38(2,3)51-37(47)43-24-31-19-32(50-25-27-21-40-42(23-27)26-49-17-18-52(4,5)6)12-11-30(31)20-33(43)34(44)22-39-35(45)28-7-9-29(10-8-28)36(46)41-13-15-48-16-14-41/h7-12,19,21,23,33-34,44H,13-18,20,22,24-26H2,1-6H3,(H,39,45)/t33-,34+/m0/s1
InChIKeyOTCAOMXQOXDJOO-SZAHLOSFSA-N
XLogP4.70
TPSA144.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.95
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 167362581) is tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(OCc3cnn(COCC[Si](C)(C)C)c3)ccc2C[C@H]1[C@H](O)CNC(=O)c1ccc(C(=O)N2CCOCC2)cc1.
What is the InChIKey of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OTCAOMXQOXDJOO-SZAHLOSFSA-N. The full InChI is InChI=1S/C38H53N5O8Si/c1-38(2,3)51-37(47)43-24-31-19-32(50-25-27-21-40-42(23-27)26-49-17-18-52(4,5)6)12-11-30(31)20-33(43)34(44)22-39-35(45)28-7-9-29(10-8-28)36(46)41-13-15-48-16-14-41/h7-12,19,21,23,33-34,44H,13-18,20,22,24-26H2,1-6H3,(H,39,45)/t33-,34+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 735.95 g/mol, XLogP of 4.70, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 167362581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).