trans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid

C27H31FN4O4 — CID 168754475

IUPACtrans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid
SMILESCOCC(C)(C)c1c([C@@H]2CC[C@@](OC)(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1
InChIInChI=1S/C27H31FN4O4/c1-15-10-18(6-7-19(15)28)32-20-11-17-13-29-31-24(17)30-22(20)21(23(32)26(2,3)14-35-4)16-8-9-27(12-16,36-5)25(33)34/h6-7,10-11,13,16H,8-9,12,14H2,1-5H3,(H,33,34)(H,29,30,31)/t16-,27+/m1/s1
InChIKeyWTYLMRHMFUEVQG-JWIGPWBQSA-N
MW494.57 g/mol
LogP5.01
Rot. Bonds7

About trans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid

trans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid (PubChem CID 168754475) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is trans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid
PubChem CID168754475
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Nametrans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid
SMILESCOCC(C)(C)c1c([C@@H]2CC[C@@](OC)(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1
InChIInChI=1S/C27H31FN4O4/c1-15-10-18(6-7-19(15)28)32-20-11-17-13-29-31-24(17)30-22(20)21(23(32)26(2,3)14-35-4)16-8-9-27(12-16,36-5)25(33)34/h6-7,10-11,13,16H,8-9,12,14H2,1-5H3,(H,33,34)(H,29,30,31)/t16-,27+/m1/s1
InChIKeyWTYLMRHMFUEVQG-JWIGPWBQSA-N
XLogP5.01
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid (CID 168754475) is trans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid is COCC(C)(C)c1c([C@@H]2CC[C@@](OC)(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1.
What is the InChIKey of trans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid?
The InChIKey is WTYLMRHMFUEVQG-JWIGPWBQSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-15-10-18(6-7-19(15)28)32-20-11-17-13-29-31-24(17)30-22(20)21(23(32)26(2,3)14-35-4)16-8-9-27(12-16,36-5)25(33)34/h6-7,10-11,13,16H,8-9,12,14H2,1-5H3,(H,33,34)(H,29,30,31)/t16-,27+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid has a molecular weight of 494.57 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-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]-1-methoxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 168754475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).