(3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid

C26H29FN4O4 — CID 166782226

IUPAC(3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid
SMILESCOCC(C)(C)c1c([C@@H]2CCC(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(OC)c1
InChIInChI=1S/C26H29FN4O4/c1-26(2,13-34-3)23-21(14-5-6-15(9-14)25(32)33)22-19(10-16-12-28-30-24(16)29-22)31(23)17-7-8-18(27)20(11-17)35-4/h7-8,10-12,14-15H,5-6,9,13H2,1-4H3,(H,32,33)(H,28,29,30)/t14-,15?/m1/s1
InChIKeySEMZXSDNBSFGMP-GICMACPYSA-N
MW480.54 g/mol
LogP4.94
Rot. Bonds7

About (3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid

(3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid (PubChem CID 166782226) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is (3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid
PubChem CID166782226
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name(3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid
SMILESCOCC(C)(C)c1c([C@@H]2CCC(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(OC)c1
InChIInChI=1S/C26H29FN4O4/c1-26(2,13-34-3)23-21(14-5-6-15(9-14)25(32)33)22-19(10-16-12-28-30-24(16)29-22)31(23)17-7-8-18(27)20(11-17)35-4/h7-8,10-12,14-15H,5-6,9,13H2,1-4H3,(H,32,33)(H,28,29,30)/t14-,15?/m1/s1
InChIKeySEMZXSDNBSFGMP-GICMACPYSA-N
XLogP4.94
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid
CID 22031996
ethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate
CID 22032200
N'-[5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 59528093
N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 136946087
N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 136946345
4-[10-(4-Fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid
CID 155285207
4-[1-methyl-4-(pyridin-3-ylmethoxy)indol-3-yl]-1H-pyrazolo[5,4-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 157950582
4-[1-methyl-4-(piperidin-4-ylmethoxy)indol-3-yl]-1H-pyrazolo[5,4-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 158648819
10-(4-Fluoro-3-methoxyphenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene
CID 159361342
4-[4-(2-aminoethoxy)-1-methylindol-3-yl]-1H-pyrazolo[5,4-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 162325473
4-[11-(3-Ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid
CID 166558753
4-[10-(4-Fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid
CID 166558754

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of (3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid (CID 166782226) is (3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid is COCC(C)(C)c1c([C@@H]2CCC(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(OC)c1.
What is the InChIKey of (3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid?
The InChIKey is SEMZXSDNBSFGMP-GICMACPYSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-26(2,13-34-3)23-21(14-5-6-15(9-14)25(32)33)22-19(10-16-12-28-30-24(16)29-22)31(23)17-7-8-18(27)20(11-17)35-4/h7-8,10-12,14-15H,5-6,9,13H2,1-4H3,(H,32,33)(H,28,29,30)/t14-,15?/m1/s1.
What are the key properties of (3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid?
(3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid has a molecular weight of 480.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 166782226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).