4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid

C25H21N3O5 — CID 71702234

IUPAC4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid
SMILESCc1c(=O)ccc2c1oc1c(-c3ccc(C(=O)O)cc3)c3c(=O)[nH]n(C4CCCC4)c3[nH]c12
InChIInChI=1S/C25H21N3O5/c1-12-17(29)11-10-16-20-22(33-21(12)16)18(13-6-8-14(9-7-13)25(31)32)19-23(26-20)28(27-24(19)30)15-4-2-3-5-15/h6-11,15,26H,2-5H2,1H3,(H,27,30)(H,31,32)
InChIKeyVYXUKCYNGIHGBM-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.71
Rot. Bonds3

About 4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid

4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid (PubChem CID 71702234) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid.

Molecular Properties

Compound Name4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid
PubChem CID71702234
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid
SMILESCc1c(=O)ccc2c1oc1c(-c3ccc(C(=O)O)cc3)c3c(=O)[nH]n(C4CCCC4)c3[nH]c12
InChIInChI=1S/C25H21N3O5/c1-12-17(29)11-10-16-20-22(33-21(12)16)18(13-6-8-14(9-7-13)25(31)32)19-23(26-20)28(27-24(19)30)15-4-2-3-5-15/h6-11,15,26H,2-5H2,1H3,(H,27,30)(H,31,32)
InChIKeyVYXUKCYNGIHGBM-UHFFFAOYSA-N
XLogP4.71
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid with MolForge

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Related Compounds

14-cyclohexyl-10-(3,4-dihydroxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
CID 135635291
14-cycloheptyl-10-(3,4-dihydroxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
CID 71754909
14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
CID 71754878
14-cycloheptyl-10-(3,4-dihydroxy-5-methoxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
CID 71755087
14-cycloheptyl-6-hydroxy-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
CID 71754641
2-[4-(14-cycloheptyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)-2-methoxyphenoxy]acetic acid
CID 71701641
14-cyclopentyl-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
CID 71704416
14-cyclopentyl-10-quinolin-6-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
CID 71703898
10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
CID 71709293
10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
CID 71706073
10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
CID 71706233
14-cyclohexyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
CID 71754036

Frequently Asked Questions

What is the IUPAC name of 4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid?
The IUPAC name of 4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid (CID 71702234) is 4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid.
What is the SMILES notation for 4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid?
The canonical SMILES for 4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid is Cc1c(=O)ccc2c1oc1c(-c3ccc(C(=O)O)cc3)c3c(=O)[nH]n(C4CCCC4)c3[nH]c12.
What is the InChIKey of 4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid?
The InChIKey is VYXUKCYNGIHGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-12-17(29)11-10-16-20-22(33-21(12)16)18(13-6-8-14(9-7-13)25(31)32)19-23(26-20)28(27-24(19)30)15-4-2-3-5-15/h6-11,15,26H,2-5H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid?
4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid has a molecular weight of 443.46 g/mol, XLogP of 4.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid is sourced from PubChem (CID 71702234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).