4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid

C25H25N3O5 — CID 130238383

IUPAC4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid
SMILESCCCOc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)O)cc2)CN2CC1C(=O)N(C)C2=O
InChIInChI=1S/C25H25N3O5/c1-3-10-33-17-8-9-20-18(11-17)22-19-13-27(25(32)26(2)23(19)29)14-21(22)28(20)12-15-4-6-16(7-5-15)24(30)31/h4-9,11,19H,3,10,12-14H2,1-2H3,(H,30,31)
InChIKeyFHXCEUUMYVKFEF-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.67
Rot. Bonds6

About 4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid

4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid (PubChem CID 130238383) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid
PubChem CID130238383
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid
SMILESCCCOc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)O)cc2)CN2CC1C(=O)N(C)C2=O
InChIInChI=1S/C25H25N3O5/c1-3-10-33-17-8-9-20-18(11-17)22-19-13-27(25(32)26(2)23(19)29)14-21(22)28(20)12-15-4-6-16(7-5-15)24(30)31/h4-9,11,19H,3,10,12-14H2,1-2H3,(H,30,31)
InChIKeyFHXCEUUMYVKFEF-UHFFFAOYSA-N
XLogP3.67
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid?
The IUPAC name of 4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid (CID 130238383) is 4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid is CCCOc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)O)cc2)CN2CC1C(=O)N(C)C2=O.
What is the InChIKey of 4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid?
The InChIKey is FHXCEUUMYVKFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-3-10-33-17-8-9-20-18(11-17)22-19-13-27(25(32)26(2)23(19)29)14-21(22)28(20)12-15-4-6-16(7-5-15)24(30)31/h4-9,11,19H,3,10,12-14H2,1-2H3,(H,30,31).
What are the key properties of 4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid?
4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid has a molecular weight of 447.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid is sourced from PubChem (CID 130238383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).