2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid

C31H32N4O4S — CID 90297623

IUPAC2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid
SMILESCN(C)c1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(OCC(=O)O)cc2)CCCC4)cc1
InChIInChI=1S/C31H32N4O4S/c1-33(2)22-13-9-20(10-14-22)29-26-7-5-17-34(26)30-25(24-6-3-4-8-27(24)40-30)18-35(29)31(38)32-21-11-15-23(16-12-21)39-19-28(36)37/h5,7,9-17,29H,3-4,6,8,18-19H2,1-2H3,(H,32,38)(H,36,37)
InChIKeyYHLFOGJMXNAYEF-UHFFFAOYSA-N
MW556.69 g/mol
LogP6.08
Rot. Bonds6

About 2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid

2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid (PubChem CID 90297623) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is 2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid
PubChem CID90297623
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC Name2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid
SMILESCN(C)c1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(OCC(=O)O)cc2)CCCC4)cc1
InChIInChI=1S/C31H32N4O4S/c1-33(2)22-13-9-20(10-14-22)29-26-7-5-17-34(26)30-25(24-6-3-4-8-27(24)40-30)18-35(29)31(38)32-21-11-15-23(16-12-21)39-19-28(36)37/h5,7,9-17,29H,3-4,6,8,18-19H2,1-2H3,(H,32,38)(H,36,37)
InChIKeyYHLFOGJMXNAYEF-UHFFFAOYSA-N
XLogP6.08
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340368
(7R)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873232
(7S)-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724595
(7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92891614
(7R)-N,7-bis(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724698
N-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340360
(7S)-7-(4-fluorophenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92716455
(7S)-7-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92867531
(7S)-7-[4-(dimethylamino)phenyl]-N-(2-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873213
(7R)-N-(4-ethylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724644
(7R)-N-(2-chlorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873220
7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340518

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid (CID 90297623) is 2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid is CN(C)c1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(OCC(=O)O)cc2)CCCC4)cc1.
What is the InChIKey of 2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid?
The InChIKey is YHLFOGJMXNAYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-33(2)22-13-9-20(10-14-22)29-26-7-5-17-34(26)30-25(24-6-3-4-8-27(24)40-30)18-35(29)31(38)32-21-11-15-23(16-12-21)39-19-28(36)37/h5,7,9-17,29H,3-4,6,8,18-19H2,1-2H3,(H,32,38)(H,36,37).
What are the key properties of 2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid?
2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid has a molecular weight of 556.69 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 90297623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).