tert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C66H72N8O10S2 — CID 159388037

IUPACtert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2C#N)c(-c2csc(N3CC4CCC(C3)C4C(=O)O)n2)c1.Cc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2C#N)c(-c2csc(N3CC4CCC(C3)C4C(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C35H40N4O5S.C31H32N4O5S/c1-22-5-10-30(43-20-26-9-6-23(16-27(26)17-36)32(40)38-11-13-42-14-12-38)28(15-22)29-21-45-34(37-29)39-18-24-7-8-25(19-39)31(24)33(41)44-35(2,3)4;1-19-2-7-27(40-17-23-6-3-20(13-24(23)14-32)29(36)34-8-10-39-11-9-34)25(12-19)26-18-41-31(33-26)35-15-21-4-5-22(16-35)28(21)30(37)38/h5-6,9-10,15-16,21,24-25,31H,7-8,11-14,18-20H2,1-4H3;2-3,6-7,12-13,18,21-22,28H,4-5,8-11,15-17H2,1H3,(H,37,38)
InChIKeyLLTHLJOVIRICQF-UHFFFAOYSA-N
MW1201.48 g/mol
LogP10.43
Rot. Bonds14

About tert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

tert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 159388037) has the molecular formula C66H72N8O10S2 and a molecular weight of 1201.48 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID159388037
Molecular FormulaC66H72N8O10S2
Molecular Weight1201.48 g/mol
Exact Mass1200.48
IUPAC Nametert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2C#N)c(-c2csc(N3CC4CCC(C3)C4C(=O)O)n2)c1.Cc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2C#N)c(-c2csc(N3CC4CCC(C3)C4C(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C35H40N4O5S.C31H32N4O5S/c1-22-5-10-30(43-20-26-9-6-23(16-27(26)17-36)32(40)38-11-13-42-14-12-38)28(15-22)29-21-45-34(37-29)39-18-24-7-8-25(19-39)31(24)33(41)44-35(2,3)4;1-19-2-7-27(40-17-23-6-3-20(13-24(23)14-32)29(36)34-8-10-39-11-9-34)25(12-19)26-18-41-31(33-26)35-15-21-4-5-22(16-35)28(21)30(37)38/h5-6,9-10,15-16,21,24-25,31H,7-8,11-14,18-20H2,1-4H3;2-3,6-7,12-13,18,21-22,28H,4-5,8-11,15-17H2,1H3,(H,37,38)
InChIKeyLLTHLJOVIRICQF-UHFFFAOYSA-N
XLogP10.43
TPSA220.98 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.48
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of tert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 159388037) is tert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for tert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for tert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2C#N)c(-c2csc(N3CC4CCC(C3)C4C(=O)O)n2)c1.Cc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2C#N)c(-c2csc(N3CC4CCC(C3)C4C(=O)OC(C)(C)C)n2)c1.
What is the InChIKey of tert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is LLTHLJOVIRICQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O5S.C31H32N4O5S/c1-22-5-10-30(43-20-26-9-6-23(16-27(26)17-36)32(40)38-11-13-42-14-12-38)28(15-22)29-21-45-34(37-29)39-18-24-7-8-25(19-39)31(24)33(41)44-35(2,3)4;1-19-2-7-27(40-17-23-6-3-20(13-24(23)14-32)29(36)34-8-10-39-11-9-34)25(12-19)26-18-41-31(33-26)35-15-21-4-5-22(16-35)28(21)30(37)38/h5-6,9-10,15-16,21,24-25,31H,7-8,11-14,18-20H2,1-4H3;2-3,6-7,12-13,18,21-22,28H,4-5,8-11,15-17H2,1H3,(H,37,38).
What are the key properties of tert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
tert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 1201.48 g/mol, XLogP of 10.43, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;3-[4-[2-[[2-cyano-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 159388037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).