3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid

C37H37N3O5S — CID 163862071

IUPAC3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)s1
InChIInChI=1S/C37H37N3O5S/c1-21(17-29(41)42)31-26(34(43)40(38-31)23-9-7-6-8-10-23)20-24-11-12-28(46-24)25-18-22-19-27-32-30(33(22)45-35(25)44)37(4,5)14-16-39(32)15-13-36(27,2)3/h6-12,18-21H,13-17H2,1-5H3,(H,41,42)/b26-20-
InChIKeyPDKSBEZAUYKQAO-QOMWVZHYSA-N
MW635.79 g/mol
LogP7.59
Rot. Bonds6

About 3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid

3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid (PubChem CID 163862071) has the molecular formula C37H37N3O5S and a molecular weight of 635.79 g/mol. Its IUPAC name is 3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid
PubChem CID163862071
Molecular FormulaC37H37N3O5S
Molecular Weight635.79 g/mol
Exact Mass635.25
IUPAC Name3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)s1
InChIInChI=1S/C37H37N3O5S/c1-21(17-29(41)42)31-26(34(43)40(38-31)23-9-7-6-8-10-23)20-24-11-12-28(46-24)25-18-22-19-27-32-30(33(22)45-35(25)44)37(4,5)14-16-39(32)15-13-36(27,2)3/h6-12,18-21H,13-17H2,1-5H3,(H,41,42)/b26-20-
InChIKeyPDKSBEZAUYKQAO-QOMWVZHYSA-N
XLogP7.59
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid?
The IUPAC name of 3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid (CID 163862071) is 3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid.
What is the SMILES notation for 3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid?
The canonical SMILES for 3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid is CC(CC(=O)O)C1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)s1.
What is the InChIKey of 3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid?
The InChIKey is PDKSBEZAUYKQAO-QOMWVZHYSA-N. The full InChI is InChI=1S/C37H37N3O5S/c1-21(17-29(41)42)31-26(34(43)40(38-31)23-9-7-6-8-10-23)20-24-11-12-28(46-24)25-18-22-19-27-32-30(33(22)45-35(25)44)37(4,5)14-16-39(32)15-13-36(27,2)3/h6-12,18-21H,13-17H2,1-5H3,(H,41,42)/b26-20-.
What are the key properties of 3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid?
3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid has a molecular weight of 635.79 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 163862071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).